Go back to main page
Get more information
View recent archive
Commit | Status | Summary | Author | Commit Message |
---|---|---|---|---|
c5411e0 (0) | OK | correct: 4199 / 4199; 16min | Ole Schütt | Docker: Migrate ssmp test to CMake |
3ae08ec (-1) | Ole Schütt | Docker: Add libxsmm and spglib to Ubuntu based tests | ||
ee725ff (-2) | OK | correct: 4199 / 4199; 20min | Hans Pabst | dbm: leverage MPI_Alloc_mem/MPI_Free_mem (#3413) |
be1f588 (-3) | OK | correct: 4199 / 4199; 17min | Hans Pabst | abc_contract_xsmm code cleanup and comments |
f30e229 (-4) | Ole Schütt | Docker: Migrate ASE, AiiDA, i-PI, and Gromacs tests to CMake | ||
1bee5d4 (-5) | Matthias Krack | Add -ld_classic linker flag only for Darwin arm64 | ||
9843133 (-6) | OK | correct: 4199 / 4199; 16min | Matthias Krack | Add -ld_classic linker flag for Darwin-arm64 |
3e3454a (-7) | Matthias Krack | Stay with gcc version 13 for the time being | ||
3b1562d (-8) | Matthias Krack | OpenBLAS 0.3.26 -> 0.3.27 | ||
1425fcd (-9) | OK | correct: 4199 / 4199; 16min | Frederick Stein | PW: Push FFT normalization downstream |
2547ecc (-10) | Frederick Stein | PW: Use constants to pass FFT direction | ||
e14b23f (-11) | Frederick Stein | PW: Drop non-cartesian communicator in favor of the cartesian one | ||
1295dfb (-12) | Frederick Stein | Merge pw_grid_create and pw_grid_setup | ||
20da4d9 (-13) | OK | correct: 4199 / 4199; 17min | dependabot[bot] | Bump jinja2 from 3.1.3 to 3.1.4 in /tools/precommit |
a98737d (-14) | dependabot[bot] | Bump werkzeug from 3.0.1 to 3.0.3 in /tools/precommit | ||
e39d237 (-15) | Hans Pabst | * Removed reductions determining buffer-sizes and removed initial allocation at call-side - Determining any maximum buffer-size at call-side removed. - Allocation at call-side removed. | ||
9381559 (-16) | Hans Pabst | * Allocate work buffers internal to abc_contract_xsmm - Determining any maximum buffer-size at call-side can be removed later - Allocation at call-side can be removed later | ||
ba355aa (-17) | Hans Pabst | * Internalize allocation in abc_contract_xsmm - Deallocate ccp_buffer and cpp_buffer in principle (ALLOCATABLEs are deallocated when scope of declaration is left). - Code/format cleanup. * TODO - Adjust abc_contract_xsmm to always follow an optimal contraction flow (independent of buffer size). - Investigate abc_contract_xsmm to optionally write final result right away (flexible stride). - Investigate combining abc_contract_xsmm and abc_contract. | ||
f937018 (-18) | Ole Schütt | Docker: Upgrade CMake test to Ubuntu 24.04 | ||
374b731 (-19) | OK | correct: 4199 / 4199; 17min | Ole Schütt | Docker: Migrate minimal test to CMake |
1aa8b44 (-20) | Ole Schütt | Fix version in CMakeLists.txt | ||
db03bd3 (-21) | Ole Schütt | Docker: Migrate GCC tests to CMake | ||
b1f098b (-22) | OK | correct: 4199 / 4199; 17min | Ole Schütt | Fix conventions after upgrade to GCC 13 |
aeba166 (-23) | OK | correct: 4199 / 4199; 17min | Hans Pabst | Optimal contraction flow in ab_contract |
4b87d2f (-24) | Mia Schambeck | Fix small typo in spectral function code | ||
2a57904 (-25) | Ole Schütt | Fix doxygen build | ||
95a2470 (-26) | Hans Pabst | Reduced intermediate/temporary memory consumption of abc_contract | ||
908860e (-27) | OK | correct: 4199 / 4199; 16min | Hans Pabst | Fixed leading dimensions of #3380 in BLAS based code-path (#3388) |
fef33bd (-28) | Ole Schütt | Docker: Fix i386 test | ||
41b088e (-29) | OK | correct: 4199 / 4199; 17min | Ole Schütt | Dashboard: Add test for GCC 13 |
7137784 (-30) | Ole Schütt | Regtesting: Handle unparsable results | ||
4dbdcdf (-31) | Ole Schütt | precommit: Upgrade to Ubuntu 24.04 | ||
2872709 (-32) | Ole Schütt | Docker: Upgrade to Ubuntu 24.04 | ||
3add494 (-33) | OK | correct: 4199 / 4199; 17min | Mathieu Taillefumier | [PWDFT] SIRIUS returns -T S for the entropic term |
b92d9c7 (-34) | Hans Pabst | Revised tensor contractions (#3380) | ||
db3ef62 (-35) | OK | correct: 4199 / 4199; 17min | Juerg Hutter | Check for not supported stress tensor in TDDFT (#3377) |
25edd69 (-36) | Hans Pabst | DBM: OpenCL implementation (#3375) | ||
17d3be3 (-37) | Hans Pabst | Extra argument about number of repetitions of a kernel | ||
6a2e663 (-38) | OK | correct: 4199 / 4199; 16min | Cristian Le | Add Badges! |
9dbea54 (-39) | Logan Ward | Introduce SETPOSFILE as a command in cp2k_shell | ||
613b5c7 (-40) | marcella | EMD: output (#3373) | ||
cd0efa8 (-41) | IlyaFed | Remove regtest for print Wannier and Cube in LOW SPIN ROKS | ||
f75843a (-42) | IlyaFed | Set CPABORT to PRINT MO_CUBES and WANNIER_CENTERS in the LOW SPIN ROKS method | ||
94519a5 (-43) | IlyaFed | Fixed an error in the output of MO for ROKS | ||
34ef472 (-44) | OK | correct: 4201 / 4201; 16min | Hans Pabst | Accept H100 and reuse A100 tuned parameters w/ ARCH_NUMBER=90 |
632bbc2 (-45) | Juerg Hutter | HFXLR using erfx/x potential (#3370) | ||
ccc2433 (-46) | OK | correct: 4201 / 4201; 17min | Cristian Le | Synchronize with Fedora downstream |
7a36141 (-47) | Ole Schütt | Toolchain: Verify checksum of DeePMD tar-ball | ||
b279b6b (-48) | OK | correct: 4201 / 4201; 17min | Matthias Krack | Intel oneapi-hpckit 2023.2.1 -> 2024.0.1 |
b75b835 (-49) | Andrey Sinyavskiy | TODO comment | ||
df33e8b (-50) | Andrey Sinyavskiy | pretty | ||
b813477 (-51) | Andrey Sinyavskiy | Two new subroutines which give correct determinant signs even in parallel environment with any number of ranks and threads | ||
adfb00c (-52) | Hans Pabst | Slightly revised build_3c_integrals (#3360) | ||
1f285aa (-53) | OK | correct: 4201 / 4201; 16min | Hans Pabst | Better leverage mathconstants module (#3359) |
b195825 (-54) | OK | correct: 4201 / 4201; 16min | Frederick Stein | MP2: Fix block size |
e7e05ae (-55) | OK | correct: 4201 / 4201; 17min | Mia Schambeck | Add option to export GW spectral function only for specific levels |
fc01726 (-56) | dependabot[bot] | Bump gunicorn from 21.2.0 to 22.0.0 in /tools/precommit | ||
1a29073 (-57) | OK | correct: 4201 / 4201; 17min | marcella | E-field restart and output (#3354) |
e5fdd81 (-58) | OK | correct: 4201 / 4201; 16min | Frederick Stein | AS: Add truncated Coulomb potential |
0f64430 (-59) | Frederick Stein | AS: Perform second contraction step with FM instead of DBCSR | ||
b977e33 (-60) | OK | correct: 4201 / 4201; 16min | Andreas Knüpfer | Fix format in benchmark input file |
10d5862 (-61) | OK | correct: 4201 / 4201; 16min | Ole Schütt | Manual: Add support for youtube videos |
0c0c0a7 (-62) | Matthias Krack | Update arch files | ||
1b0cf29 (-63) | Matthias Krack | Remove false warning | ||
2ed94b8 (-64) | OK | correct: 4201 / 4201; 17min | Frederick Stein | Remove BROYDEN_MIXING_NEW option (#3346) |
3204c26 (-65) | OK | correct: 4201 / 4201; 17min | Matthias Krack | Sync pseudopotential database files with cp2k-data repository |
f529a54 (-66) | OK | correct: 4201 / 4201; 17min | Matthias Krack | Fix logic |
bfb26d4 (-67) | Matthias Krack | Check first if file exists | ||
58e3e09 (-68) | OK | correct: 4201 / 4201; 17min | Cristian Le | fedora: Optimize builds (#3268) |
30f14bb (-69) | Matthias Krack | Update arch files | ||
d886f95 (-70) | Matthias Krack | HDF5 rollback to version 1.14.2 | ||
e659f8d (-71) | Matthias Krack | Update Darwin arch file for HDF5 | ||
1fff5d3 (-72) | Matthias Krack | Add libsz only if available | ||
d9129d6 (-73) | Matthias Krack | HDF5 1.14.2 -> 1.14.3; use cmake | ||
18d5567 (-74) | Cristian Le | Update spack spglib | ||
bc51660 (-75) | Cristian Le | Use upstream spglib interface | ||
e73a9c7 (-76) | BelizSertcan | Improve element comparison in reftraj | ||
7e88900 (-77) | Rocco Meli | Upgrade to DLA-Future 0.4.0 | ||
0de0cc2 (-78) | OK | correct: 4199 / 4199; 17min | Matthias Krack | Change build type for spglib from Release to RelWithDebInfo |
a9c8be5 (-79) | Matthias Krack | CMake 3.28.1 -> 3.29.0 | ||
330c21a (-80) | Mia Schambeck | Fix spectral function for evGW0 | ||
e998838 (-81) | Taillefumier Mathieu | [PWDFT] Print the free energy (#3336) | ||
f7c1873 (-82) | OK | correct: 4199 / 4199; 16min | Max Graml | BSE: Fix conventions |
e3caab8 (-83) | OK | correct: 4199 / 4199; 16min | Ole Schütt | Adjust 5 regtests |
05e7fda (-84) | Max Graml | Add methods section for Bethe-Salpeter | ||
719f941 (-85) | Mathieu Taillefumier | [cmake] Fix a typo | ||
ffcbeb7 (-86) | OK | correct: 4199 / 4199; 17min | dependabot[bot] | Bump black from 23.11.0 to 24.3.0 in /tools/precommit |
0cb0118 (-87) | Matthias Krack | Drop spglib in gcc8 test | ||
c107214 (-88) | Matthias Krack | Disable SPGLIB tests | ||
2b5f929 (-89) | Matthias Krack | SPGLIB 1.16.2 -> 2.3.1 | ||
aa4adac (-90) | OK | correct: 4199 / 4199; 19min | Hans Pabst | DBM: introduced OpenCL support (#3321) |
b59d163 (-91) | Hans Pabst | Legacy build_dbcsr cleanup (#3319) | ||
ae6dcbd (-92) | OK | correct: 4199 / 4199; 16min | Juerg Hutter | TDDFT State Following (#3320) |
14aa9ca (-93) | OK | correct: 4199 / 4199; 16min | Alfio Lazzaro | Update DBCSR |
4b070db (-94) | Hans Pabst | Offload: support OpenCL | ||
5f6c7e9 (-95) | OK | correct: 4199 / 4199; 16min | Matthias Krack | Tiled-MM v2.2 -> v2.3 |
cebb65e (-96) | Matthias Krack | OpenBLAS 0.3.25 -> 0.3.26 | ||
5975982 (-97) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
21952e7 (-98) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
52048db (-99) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
9f42ed8 (-100) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
13b5917 (-101) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
ded7274 (-102) | OK | correct: 4199 / 4199; 17min | Hans Pabst | DBM: introduced command line options for miniapp and adjusted some code format |
990486a (-103) | OK | correct: 4199 / 4199; 17min | Ole Schütt | Fix deadlock in build_core_ppnl |
2814a74 (-104) | Ole Schütt | BSE: Fix conventions | ||
183cd10 (-105) | OK | correct: 4199 / 4199; 17min | Ole Schütt | Disable ELPA for tests/QS/regtest-almo-2/ion-pair.inp |
6a30819 (-106) | Max Graml | Bethe Salpeter equation for molecules (#3308) | ||
cdee4f2 (-107) | Matthias Krack | Include SpLA lib explicitly | ||
8976884 (-108) | Juerg Hutter | Remove auto basis option for ADMM (#3307) | ||
2204749 (-109) | FAILED | correct: 4196 / 4197; failed: 1; 16min | marcella | bug fix in reading a repeated input keyword (#3304) |
dca71f4 (-110) | FAILED | correct: 4196 / 4197; failed: 1; 16min | Juerg Hutter | Improve TDDFPT output for MD and state following (#3302) |
0833382 (-111) | FAILED | correct: 4196 / 4197; failed: 1; 17min | marcella | projection on reference in RTP (#3298) |
dd7ddc2 (-112) | FAILED | correct: 4196 / 4197; failed: 1; 17min | Juerg Hutter | Bug fix tapering function for HFX LR (#3300) |
8b9dca2 (-113) | Andre Borrfors | fixed typo in density print key | ||
9dbc35b (-114) | BelizSertcan | option to change the unit of HFXLR cutoff radius (#3295) | ||
38a20dc (-115) | FAILED | correct: 4196 / 4197; failed: 1; 19min | Ole Schütt | Rename reference Graml2023 to Graml2024 |
7c94dfa (-116) | André Nyberg Borrfors | restructure E_DENSITY_CUBE printing procedure and default behavior (#3289) | ||
5d0137b (-117) | FAILED | correct: 4194 / 4195; failed: 1; 19min | Hans Pabst | Fixed some typos in code comments and abort messages |
17b9f55 (-118) | Hans Pabst | Make use of SIMD directives | ||
b664c11 (-119) | Hans Pabst | Various smaller fixes or improvements | ||
39d9274 (-120) | JWilhelm | update reference Graml2023 | ||
de63a46 (-121) | JWilhelm | Adjust TEST_FILES for printing the GW eigenvalues for a reduced number of k-points | ||
622040b (-122) | JWilhelm | use k <-> -k symmetry to reduce k-points for GW DOS and LDOS | ||
b765ff6 (-123) | Hans Pabst | Avoid invariant hash-calculation. | ||
904d571 (-124) | FAILED | correct: 4194 / 4195; failed: 1; 17min | Juerg Hutter | Primitives for MinBas expansion can be set in input (#3288) |
45cb7bc (-125) | FAILED | correct: 4194 / 4195; failed: 1; 17min | Andre Borrfors | add option to ignore core charge when printing density cube |
613b517 (-126) | FAILED | correct: 4194 / 4195; failed: 1; 16min | Ole Schütt | Manual: Update description of xc section |
39e565f (-127) | Ole Schütt | Manual: Set TOC maxdepth=2 in subfolder indexes | ||
a608be7 (-128) | Ole Schütt | Stabilize tests/QS/regtest-almo-2/ion-pair.inp | ||
1242c8f (-129) | Ole Schütt | Increase ScaLAPACK default block size to 64 | ||
5417965 (-130) | OK | correct: 4195 / 4195; 25min | Ole Schütt | Fist: Fix segfault for systems without dihedrals |
0f47048 (-131) | Ole Schütt | Manual: Create folder for Optical Spectroscopy | ||
143fc55 (-132) | Ole Schütt | Manual: Create folder for Hartree-Fock Exchange | ||
4c9fa10 (-133) | Ole Schütt | Manual: Add placeholder page for Delta SCF method | ||
5fc55b2 (-134) | Ole Schütt | Manual: Migrate howto:rtp_field_xas from wiki (Orig. Author: Guillaume Le Breton) | ||
88f4f8a (-135) | Ole Schütt | Manual: Migrate howto:delta_kick from wiki (Orig. Author: Guillaume Le Breton) | ||
091ac2d (-136) | Ole Schütt | Manual: Create folder for X-Ray Spectroscopy | ||
9fa292d (-137) | OK | correct: 4194 / 4194; 16min | Juerg Hutter | Stop calculation if nl-vdW functionals are requested for Energy Correction (#3278) |
47690d8 (-138) | OK | correct: 4194 / 4194; 16min | Juerg Hutter | Uncontracted basis option for HFXSR (#3276) |
d3f223a (-139) | OK | correct: 4193 / 4193; 17min | Matthias Krack | cp2k -> cp2k_shell |
3c67c05 (-140) | Matthias Krack | New ASE config file syntax and default name | ||
5657867 (-141) | Juerg Hutter | TDA Kernel methods (#3273) | ||
7d0f9bf (-142) | OK | correct: 4191 / 4191; 17min | Rocco Meli | Use computed eigenvectors instead of required eigenvectors to determine ScaLAPACK fallback (#3270) |
41a4030 (-143) | OK | correct: 4191 / 4191; 17min | Frederick Stein | Fix conventions (#3272) |
728ff8f (-144) | OK | correct: 4191 / 4191; 16min | Matthias Krack | Line length shortened |
ac3fa93 (-145) | Matthias Krack | Code simplified and hint added | ||
7eeddba (-146) | OK | correct: 4191 / 4191; 16min | Frederick Stein | Fix branches to calculate dot products of grids |
aae5287 (-147) | Frederick Stein | Convert implicit type conversions to explicit ones Prevents bugs with the Intel compiler on several threads | ||
c91d761 (-148) | Frederick Stein | Make poisson solver more flexible regarding auxiliary densities similar to what was already available | ||
89c9722 (-149) | Frederick Stein | Fix GPU build | ||
7da0ce1 (-150) | Frederick Stein | Remove pw_transfer in favor of an interface | ||
5b5dd0e (-151) | Frederick Stein | Remove REALSPACE and RECIPROCALSPACE | ||
3ee6439 (-152) | Frederick Stein | Remove REALDATA3D | ||
383c4fa (-153) | Frederick Stein | Convert all C1D grids | ||
8bd29a5 (-154) | Frederick Stein | Redirect intermediate routines to the new ones, Convert R1D and C3D entirely | ||
29fe219 (-155) | Frederick Stein | Add new pw types, adjust different interfaces | ||
9ca7d5e (-156) | Cristian Le | Add Fedora packaging via packit | ||
ac0226e (-157) | OK | correct: 4191 / 4191; 17min | Juerg Hutter | Ge-At MOLOPT UZH basis sets update (#3266) |
e2c8b65 (-158) | Mathieu Taillefumier | [SIRIUS] fix invalid memory access | ||
99544d1 (-159) | OK | correct: 4191 / 4191; 17min | Juerg Hutter | Current (#3264) |
38c209c (-160) | OK | correct: 4191 / 4191; 17min | Juerg Hutter | Update README.md |
14e4311 (-161) | OK | correct: 4191 / 4191; 17min | Andre Borrfors | added print key for RTP/EMD energy components |
5b318d8 (-162) | Taillefumier Mathieu | Fix uninitialized variable (#3261) | ||
26e5994 (-163) | OK | correct: 4190 / 4190; 18min | Matthias Krack | Fix arch file (add HDF5 explicitly) |
577b676 (-164) | OK | correct: 4190 / 4190; 18min | Matthias Krack | Revert #3247 |
224389f (-165) | Matthias Krack | Adapt tolerances for testing | ||
0f1b82f (-166) | OK | correct: 4190 / 4190; 17min | Rocco Meli | fix cmake relwithdebinfo build |
94016fe (-167) | Ole Schütt | Manual: Add links to RI-HFX page | ||
8dc197e (-168) | Ole Schütt | Docker: Fix i-PI test | ||
a1add34 (-169) | Matthias Krack | Accelerate slow tests; add debug tags in output | ||
3fb1386 (-170) | Matthias Krack | Include DeePMD into testing | ||
1aa3ad7 (-171) | OK | correct: 4190 / 4190; 17min | Matthias Krack | Drop testing of Sirius on Piz Daint (daint-gpu) |
8d2419c (-172) | OK | correct: 4190 / 4190; 17min | Ole Schütt | MPI: Remove CONTIGUOUS from mp_free_mem to work around Flang bug |
b8aa4e1 (-173) | abussy | Low-scaling post-HF documentation | ||
f924fb4 (-174) | abussy | Fix minor RI-HFX forces bug | ||
aa911b9 (-175) | OK | correct: 4190 / 4190; 18min | Juerg Hutter | Enable density matrix and KS matrix output in DFTB/xTB (#3240) |
0e1ed63 (-176) | Matthias Krack | Update reference values | ||
f016af2 (-177) | Matthias Krack | Do not change occupied MOs before printout | ||
d90c47c (-178) | abussy | RI-HFX (incl. k-points) docs/tuto | ||
d6c1e18 (-179) | robinzyb | update CP2K arch file with deepmd for Piz Daint, CSCS, GPU partition | ||
3754164 (-180) | OK | correct: 4190 / 4190; 17min | Matthias Krack | Adapt tolerance |
bfded9a (-181) | OK | correct: 4190 / 4190; 17min | Ole Schütt | Toolchain: Add leak suppression for DeePMD |
22538ec (-182) | Matthias Krack | Print virtual orbital information with OT only after SCF convergence | ||
d9ee689 (-183) | abussy | TDDFPT forces regtest update | ||
0907a84 (-184) | Matthias Krack | Update reference values | ||
3e3e97b (-185) | Matthias Krack | Fix #3217 (printout of eigenvalues and eigenvectors for unoccupied orbitals with OT) | ||
d6703fd (-186) | FAILED | correct: 4189 / 4190; wrong: 1; 17min | abussy | Tighten TDDFPT force regtest input params |
8394fc1 (-187) | abussy | Updated ref values for HFX response forces | ||
1f648ed (-188) | Hsiaoyi Tsai | fix overlap derivatives (#3225) | ||
a32efcc (-189) | FAILED | correct: 4189 / 4190; wrong: 1; 17min | Juerg Hutter | Update regtests (#3226) |
bde1f30 (-190) | abussy | Clarify RI-HFXk input | ||
e1e5a3e (-191) | Matthias Krack | Apply default indentation | ||
6b6e172 (-192) | Matthias Krack | Revise file extensions, use template as test input | ||
f76adae (-193) | Matthias Krack | Indent @-directives and set them upercase | ||
233cc04 (-194) | Juerg Hutter | Bug fix screening in hfx_derivatives (#3221) | ||
54edd9b (-195) | OK | correct: 4189 / 4189; 18min | Matthias Krack | Update arch files for SIRIUS 7.5.2 |
dcfa1d5 (-196) | Matthias Krack | Add test inputs for common 3-site water models | ||
3b6314e (-197) | Matthias Krack | Introduce @FFTYPE directive | ||
141400e (-198) | Matthias Krack | Rename folder data/Fist to data/forcefield_section | ||
37739df (-199) | Frederick Stein | Update OpenMPI (#3216) | ||
6e730ce (-200) | Taillefumier Mathieu | PWDFT: Print the band gap and total energy | ||
75a566c (-201) | OK | correct: 4185 / 4185; 17min | Ole Schütt | Manual: Add more links to placeholder pages |
60be3d2 (-202) | Ole Schütt | Manual: Migrate howto:resp from wiki (Orig. Author: Dorothea Golze) | ||
e4dcdfe (-203) | Ole Schütt | Manual: Migrate howto:geometry_optimisation from wiki (Orig. Author: Lianheng Tong) | ||
34a199b (-204) | Ole Schütt | Manual: Migrate howto:langevin_regions from wiki (Orig. Author: Lianheng Tong) | ||
7b8daa9 (-205) | Ole Schütt | Manual: Migrate howto:xas_tdp from wiki (Orig. Author: Augustin Bussy) | ||
df7e584 (-206) | Orion Poplawski | Allow setting CP2K_DATA_DIR | ||
1f31a16 (-207) | OK | correct: 4185 / 4185; 17min | dependabot[bot] | precommit: Bump jinja2 from 3.1.2 to 3.1.3 |
45e4a22 (-208) | Futaki Haduki | Manual: Add DeePMD-kit documentation | ||
d73a108 (-209) | Matthias Krack | Highlight section and keyword names with hyphens too | ||
48d3695 (-210) | OK | correct: 4185 / 4185; 17min | abussy | ECP nuclear gradients |
644f5a7 (-211) | OK | correct: 4182 / 4182; 17min | Sergey Chulkov | External potential: Do not re-parse potential function at each grid-point |
8485e0d (-212) | OK | correct: 4182 / 4182; 17min | Jan-Robert Vogt | TDDFT+SOC: Fix oscillator strength within length and velocity representation |
9220113 (-213) | Ole Schütt | Manual: Prepare for new GW / BSE page | ||
9e76ba5 (-214) | OK | correct: 4182 / 4182; 17min | Ole Schütt | Docker: Disable DeePMD for ARM64 test |
96ef312 (-215) | Ole Schütt | Slight refactoring of deepmd_wrapper.F | ||
e2aab9b (-216) | Ole Schütt | Docker: Use Python virtual env for ASE test | ||
c5db040 (-217) | OK | correct: 4182 / 4182; 17min | abussy | Enable compilation without deepmd (unused arguments) |
38b08aa (-218) | OK | correct: 4182 / 4182; 20min | Juerg Hutter | Bug fix for parallel runs: state following with ADDED_MOS (#3199) |
969d126 (-219) | Futaki Haduki | Add support for DeePMD | ||
0904149 (-220) | OK | correct: 4181 / 4181; 16min | Ole Schütt | Increase development version after 2024.1 release |
b4a17a5 (-221) | Ole Schütt | update to 2024 | ||
c078969 (-222) | OK | correct: 4181 / 4181; 16min | Ole Schütt | Manual: Touch up page names and titles |
8a6106c (-223) | Ole Schütt | Add missing initializer to post_scf_bandstructure_type | ||
da658c2 (-224) | Ole Schütt | Docker: Add workaround for pika thread binding | ||
94ac44b (-225) | Ole Schütt | Regtesting: Use --bind-to none by default | ||
bf6c9a4 (-226) | OK | correct: 4181 / 4181; 16min | Jan Wilhelm | Print LDOS in units of 1/(eV*Å^2) (LDOS is integrated in z direction) |
ad61d0f (-227) | OK | correct: 4181 / 4181; 16min | Matthias Krack | Update benchmark input (suppress abort) |
d8a4189 (-228) | OK | correct: 4181 / 4181; 16min | Rocco Meli | Docker: Speedup Spack build |
afdde75 (-229) | Rocco Meli | cleanup old spack dockerfiles | ||
fdb0e7a (-230) | abussy | Clearer ECP gradient abort messages | ||
7123f6c (-231) | OK | correct: 4181 / 4181; 16min | Matthias Krack | OpenBLAS 0.3.24 -> 0.3.25 |
5e85b02 (-232) | Matthias Krack | CMake 3.27.6 -> 3.28.1 | ||
9dc6857 (-233) | Ole Schütt | Add 2b6ea5 to .git-blame-ignore-revs | ||
7614ada (-234) | abussy | Fix simplified ADMM input | ||
2b6ea54 (-235) | OK | correct: 4181 / 4181; 16min | Ole Schütt | Format all input files |
fafc004 (-236) | Ole Schütt | precommit: Add input file formatter | ||
1523242 (-237) | Ole Schütt | Remove/Rename/Tweak spurious input files | ||
f30fb4d (-238) | Ole Schütt | Remove abandoned Spack files | ||
6ed950b (-239) | Rocco Meli | Add experimental support for DLA-Future eigensolver | ||
6157caa (-240) | OK | correct: 4181 / 4181; 16min | Matthias Krack | Recover original warning text and add hint to abort text |
acfada4 (-241) | Matthias Krack | Print only a warning on SCF convergence failure when the run is terminated by an external request | ||
4955cfc (-242) | OK | correct: 4181 / 4181; 16min | abussy | Put libgrpp calls in OMP CRITICAL |
0dfeee1 (-243) | Ole Schütt | Drop support for NDEBUG | ||
49d8227 (-244) | Taillefumier Mathieu | Offload: Add support for MI300 and unified memory | ||
9ae2c5d (-245) | Matthias Krack | Switch to latest LIBGRPP version | ||
c75b508 (-246) | OK | correct: 4181 / 4181; 16min | Matthias Krack | Ignore SCF convergence failure for H2O benchmark |
459954f (-247) | Matthias Krack | Format Quickstep H2O benchmark input files | ||
c6730e7 (-248) | OK | correct: 4181 / 4181; 16min | Matthias Krack | Fix toolchain rebuild of libgrpp |
53bf319 (-249) | Matthias Krack | Update Piz Daint arch files (add libgrpp) | ||
939f964 (-250) | Frederick Stein | QMMM: Fix typos (#3166) | ||
d9b93e4 (-251) | abussy | Fix libgrpp coding convention dashboard | ||
c39adb1 (-252) | Andre Borrfors | small fix to printing E_DENSITY_CUBE%TOTAL_DENSITY | ||
cddf796 (-253) | Matthias Krack | Update vim syntax file: include all alias names for keywords | ||
d0d3542 (-254) | Matthias Krack | Update Darwin arch files (add libgrpp) | ||
7d8e3fb (-255) | OK | correct: 4181 / 4181; 16min | Ole Schütt | MC: Make code less depend on the order of input sections |
472c987 (-256) | Matthias Krack | Update vim syntax file generation | ||
47e8414 (-257) | Ole Schütt | Docker: Copy logs into artifacts after failure | ||
530e040 (-258) | abussy | Minor cosmetic changes | ||
9f05a6a (-259) | Matthias Krack | Update arch files: add libgrpp | ||
f1c1858 (-260) | Matthias Krack | Exclude libgrpp from gcc8 test | ||
b7f057d (-261) | OK | correct: 4181 / 4181; 16min | Matthias Krack | Ignore SCF convergence for the new ECP test inputs |
5725017 (-262) | Matthias Krack | Relax SCF convergence threshold | ||
6292a7e (-263) | Matthias Krack | Use the same EPS_SCF for inner and outer SCF loop | ||
eb79250 (-264) | Matthias Krack | Fix remaining issues missing in patch file | ||
e430776 (-265) | Matthias Krack | Abort run by default on SCF convergence failure | ||
2b286a5 (-266) | abussy | Enabling calculations with ECPs (libgrpp library) | ||
03c4f52 (-267) | OK | correct: 4179 / 4179; 15min | Ole Schütt | Manual: Migrate howto:gemc from wiki |
dfb5a55 (-268) | Ole Schütt | Manual: Migrate howto:ipi from wiki (Orig. Author: Jinggang Lan) | ||
91d9325 (-269) | Ole Schütt | Manual: Migrate howto:newtonx from wiki (Orig. Author: Anna Hehn) | ||
f1c8d85 (-270) | Ole Schütt | Manual: Migrate howto:tddft from wiki (Orig. Author: Anna Hehn) | ||
2c6bf11 (-271) | Ole Schütt | Manual: Migrate howto:md from wiki | ||
052fbbe (-272) | Ole Schütt | Manual: Migrate howto:ic-qmmm from wiki (Orig. Author: Dorothea Golze) | ||
cf4b0cc (-273) | Ole Schütt | Manual: Migrate howto:biochem_qmmm from wiki (Orig. Author: Dries Van Rompaey) | ||
9ae14ba (-274) | Ole Schütt | Manual: Add dummy page for QM/MM with Gromacs | ||
66b6900 (-275) | Ole Schütt | Manual: Add dummy page for NNP | ||
668feff (-276) | Ole Schütt | Manual: Add sub-directories to methods section | ||
85135fe (-277) | Ole Schütt | Docker: Install dependencies for CMake test via Spack | ||
f5d7817 (-278) | OK | correct: 4179 / 4179; 16min | Juerg Hutter | Energy decomposition:wq (#3146) |
b263019 (-279) | OK | correct: 4178 / 4178; 17min | Juerg Hutter | Add time and function value output to IBO localization (#3142) |
9aa0083 (-280) | Ole Schütt | Manual: Add keyword mentions | ||
5a98848 (-281) | Ole Schütt | Remove dependency on single-precision DBCSR matrices | ||
05a2402 (-282) | Juerg Hutter | Bug fixes for TDDFPT-Forces + kernel ADMM + X correction (#3141) | ||
ddec052 (-283) | Ole Schütt | Adjust tolerance of QS/regtest-tddfpt-admm/h2o_a04.inp | ||
845a3ae (-284) | FAILED | correct: 4175 / 4176; wrong: 1; 16min | Juerg Hutter | Initial guess: skip atomic calculation for ghost atoms (#3136) |
443e0b3 (-285) | FAILED | correct: 4175 / 4176; wrong: 1; 16min | Ole Schütt | Docker: Workaround Intel's expired key |
6a339c0 (-286) | Ole Schütt | Manual: Add default unit to keywords | ||
d00e628 (-287) | Ole Schütt | Manual: Fix code blocks | ||
70cdbe9 (-288) | Jan Wilhelm | periodic G0W0+SOC also for open-shell | ||
0b3f9b5 (-289) | Juerg Hutter | Fix Convention Violations (#3133) | ||
bbd14a5 (-290) | FAILED | correct: 4174 / 4175; wrong: 1; 16min | Juerg Hutter | SGP Potential refactoring (#3129) |
8529b7e (-291) | Ole Schütt | DBM: Avoid calling dgemm on zero-sized blocks | ||
5966127 (-292) | Jan Wilhelm | open-shell periodic GW (#3125) | ||
71ab6ed (-293) | Ole Schütt | precommit: Fix Python 3.6 incompatibility | ||
662b2c6 (-294) | FAILED | correct: 4172 / 4173; wrong: 1; 15min | Juerg Hutter | Remove debug code and CONTIGUOUS argument, update regtests (#3124) |
183bfa0 (-295) | FAILED | correct: 4172 / 4173; wrong: 1; 16min | Rocco Meli | Explicitly initialize HIP/CUDA before MPI |
65a7a05 (-296) | Ole Schütt | Manual: Migrate howto:allegro from wiki (Orig. Author: Gabriele Tocci) | ||
51cc14e (-297) | Ole Schütt | Manual: Migrate howto:gfn1xtb from wiki (Orig. Author: Anna Hehn) | ||
602c0e3 (-298) | Ole Schütt | Manual: Migrate howto:kg from wiki (Orig. Author: Samuel Andermatt) | ||
79ab519 (-299) | Ole Schütt | Manual: Migrate howto:gw from wiki (Orig. Author: Jan Wilhelm) | ||
641be0a (-300) | Ole Schütt | Manual: Migrate howto:mp2 from wiki | ||
4bf4354 (-301) | Ole Schütt | Manula: Add precommit check for biblio refs | ||
42e37ad (-302) | Ole Schütt | Manual: Fix equation in cdft page | ||
c3608e6 (-303) | Juerg Hutter | 2nd/3rd functional derivatives for TDDFT forces: (#3122) | ||
39fc2fe (-304) | OK | correct: 4173 / 4173; 15min | Ole Schütt | Manual: Migrate howto:cdft from wiki (Orig. Author: Nico Holmberg) |
3968f4c (-305) | Ole Schütt | Manual: Migrate howto:lrigpw from wiki (Orig. Author: Dorothea Golze) | ||
5bd7b2d (-306) | Ole Schütt | Manual: Enable some more MySt extensions | ||
e1b64ec (-307) | Juerg Hutter | ADMM: input(short cuts) and output(write info to output) (#3118) | ||
79e6028 (-308) | OK | correct: 4168 / 4168; 17min | Ilya Fedorov | Add regtests for ROKS: MO_CUBES & LOCALIZE WANNIER |
102fcf3 (-309) | Ilya Fedorov | Fix hardwired unit numbers | ||
463e7a9 (-310) | Ilya Fedorov | Fix another auto-format error | ||
4de6411 (-311) | Ilya Fedorov | Fixed several formatting errors | ||
9d884ae (-312) | Ilya Fedorov | Fix Wannier localization when using LOW SPIN ROKS. | ||
225305a (-313) | OK | correct: 4166 / 4166; 17min | Juerg Hutter | Bug fix Mixed GPW/GAPW TDDFPT forces (#3116) |
9e23118 (-314) | Rocco Meli | Fix FFTW3 from MKL usage | ||
77c1cb7 (-315) | Juerg Hutter | TDDFPT GAPW forces: fix erroneous change (#3114) | ||
eb5c80b (-316) | OK | correct: 4165 / 4165; 19min | Juerg Hutter | GAPW TDDFPT Forces: bug fix in fxc term (#3112) |
8cac2ee (-317) | Matthias Krack | Relocate check to make it independent of the chosen print level | ||
c074904 (-318) | Juerg Hutter | TDDFPT forces for mixed GAPW/GPW (#3110) | ||
4431302 (-319) | Ole Schütt | precommit: Wrap Markdown lines after 100 characters | ||
090ed75 (-320) | Ole Schütt | precommit: Add mdformat-myst and upgrade package | ||
e3caab9 (-321) | OK | correct: 4162 / 4162; 15min | Ole Schütt | precommit: Fix Dockerfile |
bfa4778 (-322) | Frederick Stein | PW: Bind functions to objects, remove reference counting from pw_poisson_type (#3106) | ||
1df1199 (-323) | OK | correct: 4162 / 4162; 15min | Frederick Stein | PW: Remove module pw/fast in favor of more generic copy routines (#3105) |
ac71c10 (-324) | OK | correct: 4162 / 4162; 15min | Matthias Krack | Build plumed with all modules by default |
14576fc (-325) | BelizSertcan | create TDDFPT%LINRES section (#3101) | ||
2f34a03 (-326) | Juerg Hutter | Another update of BASIS_MOLOPT_LnPP2 (#3102) | ||
164be73 (-327) | OK | correct: 4162 / 4162; 16min | Juerg Hutter | Correct LnPP2 Basis sets. Some typos corrected Jun-Bo Lu (#3100) |
44ddd71 (-328) | OK | correct: 4162 / 4162; 15min | abussy | KP-RI-HFX| minor communication optimization for large systems |
c510cb5 (-329) | Matthias Krack | Update dashboard | ||
a01af14 (-330) | Matthias Krack | Remove space after flag | ||
b4f1a25 (-331) | Matthias Krack | Use legacy sed symtax and add library | ||
5c4232f (-332) | Matthias Krack | Switch test from MPICH to OpenMPI | ||
1e070e5 (-333) | OK | correct: 4162 / 4162; 15min | Juerg Hutter | GAPW TDDFPT Forces: bug fix in fxc term (#3094) |
f7981f7 (-334) | Matthias Krack | Remove SINGLE_PRECISION_MATRICES keyword | ||
aecd330 (-335) | OK | correct: 4170 / 4170; 16min | Frederick Stein | MPI: Specify imported routines and constants with MPI_F08 |
635f2d5 (-336) | Frederick Stein | MPI: Add wrapper to MPI_Comm_Get_Attr | ||
1eb99f0 (-337) | tsaihsiaoyi | fix SIRIUS scripts for different sed on Darwin | ||
ac343fd (-338) | Ole Schütt | Fix parsing of atom sites from CIF files | ||
a1ef185 (-339) | Rocco Meli | Add short intro to Spack to documentation | ||
15d0661 (-340) | OK | correct: 4167 / 4167; 17min | Orion Poplawski | Allow setting CMAKE_INSTALL_Fortran_MODULES |
ab8d590 (-341) | Ole Schütt | precommit: Use Python venv | ||
f866722 (-342) | Ole Schütt | Fix Python 3.12 warnings | ||
ecebeaa (-343) | Ole Schütt | Adjust tolerance of QS/regtest-hfx/H2O-hfx-emd.inp | ||
2746553 (-344) | OK | correct: 4167 / 4167; 16min | Ole Schütt | Docker: Remove old prod files |
86d4301 (-345) | Ole Schütt | Docker: Add CI-trigger for docs | ||
667ecb8 (-346) | OK | correct: 4167 / 4167; 17min | Guillaume Le Breton | VG for EMD |
b95f545 (-347) | Frederick Stein | Active space: Implement ERI calculation using half-transformed integrals (#3082) | ||
4b4a740 (-348) | Matthias Krack | Production docker files moved to new repository https://github.com/cp2k/cp2k-containers | ||
2e9ae7a (-349) | OK | correct: 4148 / 4148; 16min | Taillefumier Mathieu | Docker files for spack stack |
c03a135 (-350) | Ole Schütt | Manual: Add special treatment for XC_FUNCTIONAL sections | ||
73d5172 (-351) | Ole Schütt | Manual: Remove doctrees and sources from artifacts | ||
f4ae0b7 (-352) | Orion Poplawski | Allow setting CP2K_CMAKE_SUFFIX to append to __cp2k_cmake_name | ||
61cc8ba (-353) | OK | correct: 4148 / 4148; 19min | Rocco Meli | Allow usage of wrapper script when running regression tests with MPI |
b3b72e1 (-354) | Jan Wilhelm | Latex formulae in input description, remove 2 keywords | ||
b1e573e (-355) | dependabot[bot] | Bump werkzeug from 2.3.3 to 3.0.1 in /tools/precommit | ||
ed1be9b (-356) | OK | correct: 4148 / 4148; 16min | Ole Schütt | Manual: Fix formatting of links |
25c905a (-357) | Ole Schütt | Manual: Fix github links for section descriptions | ||
8b7388f (-358) | Ole Schütt | Manual: Preserve timestamp of unchanged files | ||
3302655 (-359) | Taillefumier Mathieu | Use MKL implementation of fftw3 by default when mkl is found | ||
01090eb (-360) | OK | correct: 4148 / 4148; 16min | Rocco Meli | Fix documentation for ELPA_FORCE_REDISTRIBUTE |
9df73a8 (-361) | Rocco Meli | Fix CMake test command message | ||
03ec598 (-362) | Ole Schuett | Docker: Add trigger_path to cmake target | ||
aa8cc80 (-363) | OK | correct: 4148 / 4148; 16min | Ole Schütt | Docker: Add regtests to CMake test |
b85a701 (-364) | OK | correct: 4148 / 4148; 17min | Rocco Meli | Fix MPI_F08 in CMake |
d66e3bd (-365) | OK | correct: 4148 / 4148; 19min | Ole Schütt | Manual: Convert HTML tags to Markdown |
8fbc8e1 (-366) | Ole Schütt | Manual: Fix formatting of code blocks | ||
9a01632 (-367) | Ole Schütt | Manual: Enable MathJax | ||
4e51c62 (-368) | Ole Schütt | Manual: Remove html_entity_table and switch to UTF-8 encoding | ||
73d2c19 (-369) | Matthias Krack | Fix docs | ||
f6f3144 (-370) | Matthias Krack | Stabilise MD extrapolation tests 4 and 7 | ||
a7a5de3 (-371) | Matthias Krack | Add description for CUDA | ||
a3a2b52 (-372) | Matthias Krack | Update README.md | ||
1a41a8b (-373) | OK | correct: 4148 / 4148; 17min | Matthias Krack | Add cross-links |
520b3d2 (-374) | Matthias Krack | Remove apptainer script from check list | ||
03e5f03 (-375) | Matthias Krack | Update README.md | ||
ea9cb3f (-376) | Matthias Krack | Drop apptainer definition files | ||
5be5e38 (-377) | Matthias Krack | Update README.md | ||
c6c6fae (-378) | Ole Schuett | Add two more commits to .git-blame-ignore-revs | ||
9ea6229 (-379) | Rocco Meli | Create .git-blame-ignore-revs | ||
25e21fa (-380) | Taillefumier Mathieu | [cmake] fix issues when cp2k is build with spack | ||
f45a645 (-381) | Jan Wilhelm | new file "BASIS_PERIODIC_GW" for Gaussian basis sets optimized for periodic GW calculations (#3052) | ||
305ec33 (-382) | OK | correct: 4148 / 4148; 16min | Matthias Krack | Filter invalid combinations |
d53834f (-383) | OK | correct: 4148 / 4148; 16min | abussy | KP-RI-HFX| minor bug fix |
715739a (-384) | hforbert | Helium-Solute NNP for interaction [cschran/lduran/hforbert] (#3043) | ||
54ae6c8 (-385) | Matthias Krack | Fix line break | ||
fa3fd87 (-386) | Matthias Krack | Production docker files using CUDA and Intel | ||
60a40e8 (-387) | BelizSertcan | Linres: Add solver convergence warning | ||
152c9a1 (-388) | JWilhelm | fix: test G0W0 gap instead of DFT gap | ||
34a6a20 (-389) | JWilhelm | low-scaling peridioc: reduce memory consumption and computational cost of N^3 scaling step | ||
80abb51 (-390) | JWilhelm | remove regtest on restart which is not supported any more | ||
6b94574 (-391) | OK | correct: 4146 / 4146; 16min | Juerg Hutter | IBO localization update, bug fix in fm lapack routines (#3042) |
d5cf19b (-392) | Frederick Stein | Accelerate calculation of ERIs for active space calculations (#3040) | ||
cd93926 (-393) | OK | correct: 4145 / 4145; 16min | Matthias Krack | Remove redundant package from list |
0735bf4 (-394) | OK | correct: 4145 / 4145; 16min | Juerg Hutter | Bug fix for TDDFT Triplet states with libxc functionals (#3032) |
5db0f86 (-395) | OK | correct: 4145 / 4145; 18min | abussy | Specify units in HFX%INTERACTION_POTENTIAL input |
737e746 (-396) | Ole Schuett | RTP: Fix line truncation | ||
a449e67 (-397) | Matthias Krack | Fix quotes; install OpenMPI | ||
d9436a0 (-398) | Matthias Krack | Generate also production docker files for Intel | ||
6a02f61 (-399) | glb96 | fixing the core H for EMD | ||
188e445 (-400) | Guillaume Le Breton | Projection for EMD | ||
27cc8e4 (-401) | OK | correct: 4144 / 4144; 19min | Matthias Krack | Add missing package |
53a226a (-402) | OK | correct: 4144 / 4144; 16min | Matthias Krack | Update arch file |
689583f (-403) | Matthias Krack | Use FFTW libary from homebrew | ||
19fdd64 (-404) | abussy | Fix Dashboard (PSI, Merlin) | ||
1de2ab9 (-405) | abussy | RI-HFX| Some optimization | ||
9a6ee7d (-406) | OK | correct: 4144 / 4144; 16min | Matthias Krack | Update Darwin arch files |
bc0d893 (-407) | Juerg Hutter | ED: updates (#3022) | ||
1e516df (-408) | OK | correct: 4141 / 4141; 18min | abussy | KP-RI-HFX| More optimization |
5b73edf (-409) | Matthias Krack | Try update HDF5 1.12.0 -> 1.14.2 | ||
21eaee0 (-410) | Juerg Hutter | Bug fix: GAPW TDDFPT Triplets with ADMM/XC-correction kernel (#3018) | ||
cc008e2 (-411) | Ole Schütt | Docker: Upgrade to Mypy 1.5.1 | ||
b0315a0 (-412) | Ole Schütt | Dashboard: Fix type annotations | ||
7c90856 (-413) | OK | correct: 4141 / 4141; 16min | Ole Schuett | Add precommit check for spaces in multi-line strings |
baebecf (-414) | JWilhelm | remove gw_types.F which is not needed any more | ||
3c55af5 (-415) | OK | correct: 4141 / 4141; 16min | Juerg Hutter | Bug fix for TDDFPT-ADMM-GAPW-Xcorrection forces (#3012) |
fb5fecc (-416) | Juerg Hutter | TDDFPT GAPW (#3011) | ||
fc165b5 (-417) | Taillefumier Mathieu | [cmake] More modern ways to use cmake (partially) | ||
e4f5572 (-418) | OK | correct: 4141 / 4141; 17min | glb96 | Update WFN_MIX and RTP |
263bc55 (-419) | Matthias Krack | Consider move of do_regtest.py for master | ||
04dd428 (-420) | OK | correct: 4137 / 4137; 16min | Ole Schütt | Move do_regtest.py into tests dir |
c94756d (-421) | OK | correct: 4137 / 4137; 17min | abussy | KP-RI-HFX| Minor performance optimization |
ec59616 (-422) | BelizSertcan | HFX warning for KS sparsity (#3006) | ||
2bd8311 (-423) | OK | correct: 4137 / 4137; 17min | Jan Wilhelm | Add initializers to post_scf_bandstructure_types.F |
dfc5650 (-424) | OK | correct: 4137 / 4137; 16min | Matthias Krack | GCC 13.1.0 -> 13.2.0 |
8e56853 (-425) | Beliz Sertcan | Warning message for shortcut and explicit XC functional usage (#3001) | ||
15eace7 (-426) | Matthias Krack | CMake 3.26.3 -> 3.27.6 | ||
37c1559 (-427) | Matthias Krack | Update arch files | ||
6a2264c (-428) | OK | correct: 4137 / 4137; 18min | Jan Wilhelm | high-level routines for SOC; bandstructure, PDOS, local bandgap for G0W0/SOC |
6636911 (-429) | OK | correct: 4133 / 4133; 16min | Ole Schütt | Docker: Make ASE test temp files available as artifacts |
e26bbca (-430) | abussy | RI-HFX for K-points (with gradients and ADMM) | ||
aacccca (-431) | OK | correct: 4108 / 4108; 17min | Ole Schütt | DBM: Fix support for zero sized blocks |
00bd377 (-432) | OK | correct: 4106 / 4106; 18min | Matthias Krack | Try an increase of NUM_THREADS: 64 -> 128 |
b6ff973 (-433) | Matthias Krack | OpenBLAS 0.3.23 -> 0.3.24 | ||
7e52d8f (-434) | OK | correct: 4106 / 4106; 17min | Matthias Krack | PLUMED 2.8.2 -> 2.9.0 |
b3b5e33 (-435) | Orion Poplawski | Honor initial CMAKE_Fortran_FLAGS/FFLAGS | ||
92e6ae6 (-436) | Frederick Stein | Fix initialization issue with GCC8 and GCC9.3 (#2988) | ||
0473348 (-437) | OK | correct: 4106 / 4106; 16min | Ole Schütt | Docs: Add Github links |
1e16acf (-438) | Ole Schütt | Docs: Outline methods section | ||
40996b0 (-439) | Ole Schütt | Docs: Migrate howto:pao-ml from wiki | ||
8e1ea28 (-440) | Ole Schütt | Manual: Add keyword deprecation notices | ||
96b3c5e (-441) | Ole Schütt | MD: Refactor REFTRAJ / EVAL_ENERGY_FORCES keyword | ||
113f45f (-442) | OK | correct: 4104 / 4104; 16min | Matthias Krack | Add missing initialisations detected by the Intel compiler |
a7e2fa4 (-443) | Matthias Krack | Fix conventions | ||
e72bf4c (-444) | Guillaume Le Breton | Documentations update and user-friendly prints (#2976) | ||
0770867 (-445) | Guillaume Le Breton | Add tests for RTP and especially for VG implementation (#2977) | ||
c980ceb (-446) | Frederick Stein | Fix TDDFPT restart (#2975) | ||
e428996 (-447) | OK | correct: 4101 / 4101; 16min | Matthias Krack | Fix forces output with REFTRAJ |
1f99e25 (-448) | Tianxiang Wang | Fix the error that the allocatable attribute globenv%gaussian_rng_stream is not allocated | ||
de3ba62 (-449) | Frederick Stein | Workaround missing findloc function if GCC8 is used (#2972) | ||
3bcd6e6 (-450) | OK | correct: 4101 / 4101; 19min | Mia Schambeck | Fix crash when using GW without calculating the spec |
a72b41a (-451) | Matthias Krack | Suppress convention | ||
185b7b6 (-452) | FAILED | correct: 4093 / 4101; failed: 8; 16min | Ole Schütt | Dashboard: Add README |
1788578 (-453) | glb96 | Fix occ nbr | ||
b75a783 (-454) | FAILED | correct: 4096 / 4101; failed: 5; 19min | Ole Schütt | Dashboard: Move weekly tests to the bottom |
de3948f (-455) | FX Coudert | Darwin: libint2 requires -lstdc++ flag (#2966) | ||
5cf5c9b (-456) | FAILED | correct: 4092 / 4101; failed: 9; 17min | Mia Schambeck | Add printing of spectral functions in GW codes |
edf7f2f (-457) | OK | correct: 4101 / 4101; 17min | Matthias Krack | Also log the reading of wfn restart files (#2960) |
f67586f (-458) | OK | correct: 4101 / 4101; 19min | Ole Schütt | Docker: Avoid compiling cp2k twice |
2e356e7 (-459) | Ole Schütt | Docker: Fix quoting of TESTOPTS | ||
130ab16 (-460) | Dr. Mathieu Taillefumier | [fft backend] Fix an error when __MKL=0 but __FFTW3=1. | ||
ad1d17f (-461) | Ole Schütt | Dashboard: Reduce cadence of expensive tests | ||
a647768 (-462) | Matthias Krack | Fix target CPU for OpenBLAS build on AMD Zen | ||
6aa93c4 (-463) | Taillefumier Mathieu | [cmake] Add cmake module for finding the cusolver library | ||
26828f2 (-464) | Ole Schütt | Fist: Add IMPROPERS keyword to CHARMM parser | ||
ebc1004 (-465) | Ole Schütt | Fist: Increase atom type length in missing parameter message | ||
3f47a0c (-466) | Matthias Krack | Find HDF5 in system paths and prefer static libs (#2954) | ||
c08aeba (-467) | OK | correct: 4101 / 4101; 19min | Matthias Krack | Add missing libraries |
9ee5af4 (-468) | Ole Schütt | Docs: Add cross-references for sections | ||
e49da1f (-469) | Matthias Krack | Turn HDF5 library to a general dependency | ||
967ffb2 (-470) | OK | correct: 4101 / 4101; 19min | Stefano Battaglia | Fix compilation errors without HDF5 library (#2947) |
0f474a8 (-471) | OK | correct: 4101 / 4101; 16min | Matthias Krack | Fix replication of Intel compiler flags |
0a8eaf6 (-472) | OK | correct: 4101 / 4101; 18min | Frederick Stein | Use routines in pw_methods for some standard grid operations (#2939) |
cd366a4 (-473) | Stefano Battaglia | Long-range quantum computing (WF) in short-range DFT embedding (#2924) | ||
ce4b592 (-474) | Matthias Krack | Make functional selection case insensitive | ||
992aa92 (-475) | Matthias Krack | Fix for Intel compiler (suppress OpenMP for loop) | ||
73942e2 (-476) | Matthias Krack | Fix for Intel compiler (suppress OpenMP for loop) | ||
118b17c (-477) | Juerg Hutter | GAPW_XC : TDDFT forces (#2940) | ||
069eaf4 (-478) | Juerg Hutter | GAPW TDDFPT more bug fixes (#2937) | ||
5d7e5d7 (-479) | Matthias Krack | Fix some INTENT attributes, remove unused variables | ||
48569ea (-480) | OK | correct: 4099 / 4099; 16min | Matthias Krack | Switch to latest oneAPI HPC Toolkit version 2023.2.1 |
77ffc18 (-481) | Matthias Krack | Move flag for the selected Intel compiler to compiler command | ||
b3253c9 (-482) | Matthias Krack | Fix brackets (#2935) | ||
1ba8f62 (-483) | OK | correct: 4099 / 4099; 21min | Jan Wilhelm | Initialize integers |
19cf196 (-484) | Juerg Hutter | New Benchmark (small/medium) for different types of functionals (#2934) | ||
e709bc9 (-485) | OK | correct: 4099 / 4099; 19min | Juerg Hutter | GAPW TDDFPT (#2932) |
627b89b (-486) | OK | correct: 4097 / 4097; 18min | Matthias Krack | Run checks for new python script |
04160cf (-487) | Matthias Krack | Apply make pretty | ||
331bfea (-488) | Matthias Krack | Extend docs for docker | ||
92ce83f (-489) | Matthias Krack | Update README.md | ||
666f65e (-490) | Matthias Krack | Add docker files for CP2K production containers | ||
5b04093 (-491) | OK | correct: 4097 / 4097; 16min | Jan Wilhelm | GW: Add default initializers, remove gw_env_create, and fix double free |
5080151 (-492) | FAILED | correct: 4096 / 4097; failed: 1; 16min | Matthias Krack | Avoid compiler warning |
719a49c (-493) | FAILED | correct: 4096 / 4097; failed: 1; 15min | Frederick Stein | Refactor rs and pw grids (#2927) |
8ce3b69 (-494) | FAILED | correct: 4096 / 4097; failed: 1; 16min | Jan Wilhelm | Initial commit of scalable, low-memory periodic GW |
229f47c (-495) | Matthias Krack | Adjust tolerances | ||
d6c37dd (-496) | OK | correct: 4096 / 4096; 17min | Matthias Krack | Fix typo |
b331c57 (-497) | OK | correct: 4096 / 4096; 16min | Matthias Krack | Fix convention: WRITE with hardcoded unit number |
95099fa (-498) | Ole Schütt | Docker: Upgrade to Fedora 38 | ||
73e002b (-499) | Ole Schütt | Docs: Fix cross-referencing | ||
dfc25fd (-500) | Matthias Krack | Use year range in copyright | ||
a7dbf55 (-501) | Matthias Krack | Fix keyword list entries with underscores | ||
f437168 (-502) | Matthias Krack | Fix typo in variable name | ||
34dff94 (-503) | Ole Schütt | Docs: Add link to keywords in TOC | ||
6e11a35 (-504) | Ole Schütt | Docs: Touch up README | ||
3b58008 (-505) | OK | correct: 4096 / 4096; 16min | Frederick Stein | Fix incorrect density gradients from collocation (#2916) |
281badb (-506) | Ole Schuett | Docs: Exclude README.md from Sphinx build | ||
cc3649d (-507) | Ole Schuett | Docs: Add README | ||
d1376dc (-508) | OK | correct: 4096 / 4096; 16min | Matthias Krack | Compile QUIP for OpenMP |
c9b6d17 (-509) | Matthias Krack | Prefer static library if available | ||
edd4516 (-510) | OK | correct: 4096 / 4096; 16min | Matthias Krack | Update arch files (ELPA 2023.05.001) |
1668dc7 (-511) | Frederick Stein | Fix dashboard (#2904) | ||
3c614b3 (-512) | OK | correct: 4096 / 4096; 16min | abussy | XAS_TDP| Fix bug leading to crashes when n_ranks >>> nex_atom |
b696fd2 (-513) | Juerg Hutter | Energy decomposition analysis (#2906) | ||
2f19cdf (-514) | Frederick Stein | Bump ELPA to version 2023.05.001 | ||
95f49a7 (-515) | OK | correct: 4079 / 4079; 16min | Ole Schütt | Docker: Fix i-PI test |
a909717 (-516) | Ole Schütt | Docs: Touch up generate_input_reference.py | ||
e7df6e8 (-517) | abussy | Higher precision for new ADMM force regtests | ||
da72331 (-518) | OK | correct: 4079 / 4079; 16min | abussy | ADMM| Fix bugs in ADMMP and ADMMS forces/virial |
f783b28 (-519) | Matthias Krack | Sort keywords in new manual and "ruff" script | ||
4773fc6 (-520) | OK | correct: 4075 / 4075; 17min | Dr. Mathieu Taillefumier | [hip] bump version to 50300000 |
44530f2 (-521) | Matthias Krack | Update license dump | ||
2968ed4 (-522) | Frederick Stein | Add more initializers (#2896) | ||
28fd90e (-523) | Matthias Krack | Minor fixes | ||
416f200 (-524) | Matthias Krack | Fix indentation | ||
2adf4de (-525) | OK | correct: 4075 / 4075; 16min | Anna Hehn | Pseudopotential for spin-orbit coupling for TDDFPT |
aa92176 (-526) | OK | correct: 4074 / 4074; 16min | Matthias Krack | Increase threshold for eigenvector orthonormality check if enabled |
cf1be64 (-527) | Matthias Krack | Insert missing word | ||
38121ef (-528) | Matthias Krack | Add apptainer definition files for release 2023.2 | ||
f008f64 (-529) | OK | correct: 4074 / 4074; 21min | Ole Schütt | Docs: Remove XSLT-based manual |
ad7b276 (-530) | Juerg Hutter | New default settings for regtesting with DEBUG (#2889) | ||
e0de08f (-531) | Frederick Stein | Fix initializers (#2888) | ||
72113d5 (-532) | OK | correct: 4070 / 4070; 16min | Frederick Stein | Add default initialization in HFX/WFC types (#2838) |
5f9ab2f (-533) | Ole Schütt | offload: Fix build for HIP_VERSION < 5.2 | ||
9e9c285 (-534) | Ole Schütt | Docs: Restore generation of vim plugin | ||
91069ae (-535) | Ole Schütt | Docs: Add favicon | ||
ebf5b8b (-536) | OK | correct: 4070 / 4070; 17min | Ole Schütt | Docs: Launch Sphinx-based manual |
b72f727 (-537) | Ole Schütt | Docs: Add versions page | ||
a86c0e5 (-538) | Ole Schütt | Docker: Restore Fedora test which got lost in 7b909a0 | ||
de16073 (-539) | Matthias Krack | Minor arch file update | ||
85aa16b (-540) | Nils Holle | Add apptainer images for znver2 and znver3 | ||
047b44d (-541) | Juerg Hutter | Move all ScaLapack routines to the fm folder (#2882) | ||
75b52d3 (-542) | OK | correct: 4070 / 4070; 16min | abussy | XAS_TDP| fix dipole matrix type in VELOCITY gauge |
3b45327 (-543) | OK | correct: 4070 / 4070; 16min | Taillefumier Mathieu | offload: Only set LimitMallocHeapSize for HIP_VERSION > 5.2 |
bf5cdd7 (-544) | OK | correct: 4070 / 4070; 15min | Ole Schütt | Fix typo in tools/manual/index.html |
83e41f0 (-545) | Ole Schütt | Docker: Skip libcp2k_unittest in prod builds | ||
1509dbb (-546) | Ole Schütt | Increase development version after 2023.2 release | ||
65cca6c (-547) | OK | correct: 4070 / 4070; 17min | Ole Schütt | tddfpt: Add default initializers |
18d5c6e (-548) | OK | correct: 4070 / 4070; 15min | Jan-Robert Vogt | SOC absorption for TDDFPT |
5764cc7 (-549) | OK | correct: 4067 / 4067; 16min | Anna Hehn | GAPW excited-state forces |
b8a1131 (-550) | OK | correct: 4059 / 4059; 15min | Ole Schütt | fm: Fix uninitialized info in choose_eigv_solver |
35c8065 (-551) | Ole Schütt | fm: Add experimental support for cuSOLVERMp | ||
4978dca (-552) | Matthias Krack | Fix tests failing because of use_ref_cell | ||
f3ef421 (-553) | OK | correct: 4059 / 4059; 17min | Ole Schütt | Drop support for GCC 7 |
11d6cc0 (-554) | Matthias Krack | Fix OpenBLAS build for target generic | ||
ed124d9 (-555) | OK | correct: 4059 / 4059; 15min | glb96 | improve the precision of the population print |
fca150d (-556) | Alfio Lazzaro | Update DBCSR to v2.6.0 (#2854) | ||
fbf0cbc (-557) | OK | correct: 4059 / 4059; 14min | Matthias Krack | OpenMPI 4.1.4 -> 4.1.5 |
a7c7cb1 (-558) | OK | correct: 4059 / 4059; 16min | Matthias Krack | Read SOC parameters for GTH PP database file |
e112afa (-559) | OK | correct: 4059 / 4059; 16min | Ole Schütt | Toolchain: Upgrade to GCC 13.1.0 |
a35736c (-560) | Ole Schütt | Dashboard: Add tests for GCC 11 and 12 | ||
18f1966 (-561) | Ole Schütt | Docker: Use libint and libxc Debian packages | ||
1501a5c (-562) | OK | correct: 4059 / 4059; 14min | Ole Schütt | Toolchain: Add leak suppressions for MPICH + PEXSI |
72e1b4a (-563) | Da Teng | Fist: Add switch to turn off real space electrostatics | ||
a20b57f (-564) | Juerg Hutter | Generalize CIF file reader (#2843) | ||
bd8365e (-565) | OK | correct: 4057 / 4057; 16min | Anna Hehn | GAPW triplet excitation energies |
71da3ea (-566) | Matthias Krack | Update POTENTIAL file with the changes in GTH_POTENTIALS | ||
31b6ec4 (-567) | Matthias Krack | Add GTH PP database file including the spin-orbit coupling (SOC) parameters | ||
32d89f1 (-568) | Matthias Krack | Sync the CP2K GTH PP database file with the cp2k-data repository | ||
c8a38c8 (-569) | OK | correct: 4055 / 4055; 14min | Frederick Stein | Fix some initialization of allocatable components |
42702ba (-570) | Frederick Stein | Do not use the default initializer if it has an allocatable component | ||
a60e880 (-571) | OK | correct: 4055 / 4055; 15min | Ole Schütt | Add initializers to qs_oce_types and sap_kind_types |
6ce5ab8 (-572) | Frederick Stein | Some fixes | ||
58312cb (-573) | Frederick Stein | Some fixes | ||
c00ca7e (-574) | Frederick Stein | Add default initializers to linked lists | ||
80ba73a (-575) | Frederick Stein | Finish with motion package | ||
f657b0d (-576) | Frederick Stein | Continue with cell_opt_types, gopt_f_types, gopt_param_types, helium_types | ||
e0c8a43 (-577) | Frederick Stein | Add initializers in motion/thermostat and motion/mc | ||
b99a7dd (-578) | Frederick Stein | Add default initializers in tmc, swarm | ||
a9894c0 (-579) | Frederick Stein | Add default initializers in input package | ||
4b88f95 (-580) | Frederick Stein | Add default initializers in PW package | ||
3e3c83c (-581) | Frederick Stein | Remove never used component of dg_type | ||
78db01d (-582) | Frederick Stein | Remove never used component of dg_type | ||
6f4b133 (-583) | Frederick Stein | Add initializers in dg, dct | ||
810d250 (-584) | Frederick Stein | Add initializers in pw_grid_types | ||
fdd556a (-585) | Frederick Stein | Add initializers in realspace_grid_types | ||
8e79dd0 (-586) | Frederick Stein | Add initializers in xc_derivative_types | ||
8bed826 (-587) | Frederick Stein | Add initializers in subsys_list.fypp | ||
08caac2 (-588) | Jan Wilhelm | Splitting of electronic states due to spin-orbit coupling | ||
6ad6eaa (-589) | abussy | Updated Eiger arch file | ||
b261977 (-590) | OK | correct: 4054 / 4054; 18min | Matthias Krack | Update arch files (libxc 6.2.2) |
a6796a0 (-591) | OK | correct: 4054 / 4054; 14min | Frederick Stein | Bump to Libxc 6.2.2 (#2830) |
7e92e2a (-592) | OK | correct: 4054 / 4054; 16min | Juerg Hutter | TDDFPT: Improved state following (#2827) |
186428f (-593) | OK | correct: 4054 / 4054; 15min | Jan Wilhelm | Regularization of minimax Fourier transform weights |
fa9b037 (-594) | Dr. Mathieu Taillefumier | Turn on position dependent code ON permanently | ||
c9d9a2a (-595) | glb96 | Update delta kick for RTP: add user-friendly prints | ||
c60ebb4 (-596) | OK | correct: 4053 / 4053; 16min | Matthias Krack | Fix default for workbasedir (match target testclean) |
b7f2941 (-597) | Matthias Krack | Obsolete make targets removed | ||
de8c1bb (-598) | OK | correct: 4053 / 4053; 14min | Matthias Krack | Arch files for JURECA at FZ Juelich |
4047e19 (-599) | Ole Schütt | Docs: Add missing newline after keyword aliases | ||
e790daf (-600) | OK | correct: 4053 / 4053; 14min | Matthias Krack | Ignore potential error |
7c12bb0 (-601) | OK | correct: 4053 / 4053; 15min | Ole Schütt | Docs: Turn Sphinx warnings into errors |
dd392e0 (-602) | Ole Schütt | Docs: Fix Markdown escaping | ||
40b4148 (-603) | Ole Schütt | Bibliography: Add safeguards against incomplete ISI records | ||
f03b9d5 (-604) | Ole Schütt | Bibliography: Fix entry Musaelian2023 | ||
a7a4105 (-605) | Ole Schütt | Bibliography: Make citation keys case-insensitive | ||
6a8d3cb (-606) | OK | correct: 4053 / 4053; 17min | abussy | Fixed minor sparse tensor force bug |
934a489 (-607) | OK | correct: 4053 / 4053; 14min | Ole Schütt | Docs: Add Sphinx-based manual |
03f49e9 (-608) | Hans Pabst | LIBXSMM 2.0: ensure compatibility | ||
fe1068d (-609) | OK | correct: 4053 / 4053; 14min | Matthias Krack | Just do not abort if mpiexec is not found |
014a07e (-610) | Matthias Krack | Drop check for system mpiexec command | ||
d0ac4d4 (-611) | OK | correct: 4053 / 4053; 15min | abussy | XAS_TDP| Add option to printout X,Y,Z component of dipole |
ca43cd2 (-612) | Frederick Stein | Fix RSE energy calculation (#2806) | ||
337eb80 (-613) | Ole Schütt | grid: For GPU backend store large Cab in global memory | ||
42a4852 (-614) | Matthias Krack | Change MPICH default device from ch3 to ch4 | ||
647de83 (-615) | Matthias Krack | Duplicate line removed | ||
4dc27d6 (-616) | OK | correct: 4053 / 4053; 17min | Matthias Krack | Update arch files |
28b8b17 (-617) | Matthias Krack | OpenBLAS 0.3.21 -> 0.3.23 | ||
b7cf240 (-618) | Frederick Stein | Bump SpLA to version 1.5.5 (#2800) | ||
8f45091 (-619) | Frederick Stein | Bump to LibXC 6.2.0 (#2799) | ||
b314dfa (-620) | OK | correct: 4053 / 4053; 15min | Taillefumier Mathieu | grid: Reduce shared memory usage of HIP backend |
b81857f (-621) | Ole Schütt | grid: Fix inconsistent tolerances in grid_unittest | ||
6d12910 (-622) | Ole Schütt | Adjust tolerance of xTB/regtest-1/si_geo.inp | ||
6acae23 (-623) | Matthias Krack | PLUMED 2.8.1 -> 2.8.2 | ||
3a7d654 (-624) | OK | correct: 4053 / 4053; 16min | gabriele16 | enable allegro/nequip to work with float32 and float64 |
a11bcb3 (-625) | OK | correct: 4051 / 4051; 14min | Matthias Krack | Update description in arch files |
a873ffd (-626) | Matthias Krack | gcc 12.2.0 -> 12.3.0 | ||
d4cb795 (-627) | OK | correct: 4051 / 4051; 14min | fbelle | EC| Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780) |
d6d429a (-628) | OK | correct: 4043 / 4043; 15min | Matthias Krack | Update input description |
9f37324 (-629) | Matthias Krack | Update input description | ||
acc1b77 (-630) | Matthias Krack | Enable parsing of simple functions | ||
a8a26f8 (-631) | OK | correct: 4043 / 4043; 14min | Matthias Krack | Introduce cell tag |
dbc654d (-632) | Matthias Krack | Reshuffle cell routines | ||
ef2fea4 (-633) | Ole Schütt | grid: Skipping ortho_density_l0505.task for HIP backend | ||
dbe90be (-634) | Ole Schütt | Adjust threshold of QS/regtest-gpw-5/si8_pulay_off.inp | ||
f86bd84 (-635) | Ole Schütt | Add four more tests to SLOW_TESTS_SUPPRESSIONS | ||
65f5573 (-636) | OK | correct: 4043 / 4043; 14min | Ole Schütt | grid: Enable GPU backend for QS/regtest-gpw-1/Ar-3.inp |
c340a2d (-637) | Ole Schütt | grid: Fix bug in GPU integrate kernel for large basis sets | ||
98d2d7a (-638) | Ole Schütt | grid: Reduce GPU shared memory by processing Cab piecewise | ||
17d3cc5 (-639) | Ole Schütt | grid: Refactor prep/get_term into closures cab_add/get | ||
39f629b (-640) | Ole Schütt | grid: Touchup README.md | ||
9a77c31 (-641) | Ole Schütt | grid: Simplify computation of ico/jco bounds | ||
801dac1 (-642) | Ole Schütt | grid: Check for errors after GPU kernel launch | ||
b823aae (-643) | OK | correct: 4043 / 4043; 15min | Dr. Mathieu Taillefumier | Make pretty |
44429d7 (-644) | Dr. Mathieu Taillefumier | One more fix doing things properly | ||
f785444 (-645) | Dr. Mathieu Taillefumier | [cmake] Use the proper option name for building shared libraries | ||
c84453d (-646) | Dr. Mathieu Taillefumier | make pretty | ||
ebbdb58 (-647) | Dr. Mathieu Taillefumier | Add a CP2K_BUILD_OPTIONS with some default dependencies. | ||
b0e0e43 (-648) | OK | correct: 4043 / 4043; 14min | Ole Schuett | Reduce output of 2gly_IT-NEB-CV.inp |
f3f196f (-649) | abussy | Fixed virial bug in sparse tensor methods | ||
7bc86a7 (-650) | OK | correct: 4043 / 4043; 14min | Mathieu Taillefumier | [toolchain] Fix a cosma build issue |
d168495 (-651) | OK | correct: 4043 / 4043; 14min | Ole Schütt | grid: Change input enum from REF to REFERENCE to notify users |
9d2e4c7 (-652) | Ole Schütt | grid: Simplify REF backend to return it to its original purpose | ||
77977db (-653) | Ole Schütt | grid: Switch to CPU backend for single pgf products | ||
956d55e (-654) | Ole Schütt | grid: Fix GRID_NBACKENDS | ||
859ad78 (-655) | OK | correct: 4043 / 4043; 14min | Matthias Krack | Do not print restart and trajectory files |
acb1423 (-656) | Matthias Krack | Do not print spline information | ||
ad49faa (-657) | Matthias Krack | Do not print Hessian | ||
b26fc67 (-658) | Matthias Krack | Do not print restart file | ||
36a16a9 (-659) | Matthias Krack | Do not print cube files | ||
a834238 (-660) | Matthias Krack | Reduce print level to medium | ||
c7f5bfc (-661) | Matthias Krack | Do not print spline information | ||
1a75dec (-662) | Matthias Krack | Keep the restart file; lower print level | ||
ebc6796 (-663) | Matthias Krack | Reduce test output | ||
c863a3d (-664) | FAILED | correct: 4042 / 4043; failed: 1; 14min | Matthias Krack | Reduce test output and update suppression file (#2773) |
acf5a7f (-665) | OK | correct: 4043 / 4043; 16min | Ole Schütt | Adjust tolerances of QS/regtest-tddfpt-admm |
1123c30 (-666) | Ole Schütt | grid: Fork REF backend and name it CPU | ||
da30843 (-667) | Ole Schütt | grid: Rename CPU backend to DGEMM | ||
25a9d3a (-668) | Matthias Krack | Reduce the output of the k point tests | ||
233d815 (-669) | Matthias Krack | Reduce the output of the PIMD tests | ||
f136253 (-670) | Ole Schütt | Regtesting: Add check for tests that produce too much output | ||
9ef1487 (-671) | Ole Schütt | Adjust tolerance of QS/regtest-nmr-6/no-gapw-1.inp | ||
07faf07 (-672) | Ole Schütt | Docker: Speedup AiiDA test by setting OMP_NUM_THREADS | ||
e0ef5d2 (-673) | OK | correct: 4039 / 4039; 15min | Ole Schütt | Docker: Move CMake test into test_cmake.sh |
c772426 (-674) | Ole Schütt | grid: Call MPI_Init and MPI_Finalize in grid_unittest | ||
7a40705 (-675) | Juerg Hutter | Some refactoring of IAO code (#2766) | ||
cdd1f47 (-676) | OK | correct: 4038 / 4038; 14min | Matthias Krack | Stay with gcc version 12 (instead of 13.1) |
5c5cd71 (-677) | OK | correct: 4038 / 4038; 14min | Matthias Krack | Adjust tolerances |
12c03de (-678) | Ole Schütt | Reformat with black 23.3.0 | ||
6b21f62 (-679) | Ole Schütt | precommit: Upgrade Python packages | ||
67345a8 (-680) | gabriele16 | corrected Allegro refs. Raise error if .pth not found | ||
7d51e9a (-681) | OK | correct: 4038 / 4038; 14min | Matthias Krack | Add cell symmetry keyword hexagonal_gamma_120 |
e162f23 (-682) | OK | correct: 4033 / 4033; 14min | Juerg Hutter | Bug fix for 2D ANALYTIC Poisson solver (4 regtests) (#2757) |
21203e0 (-683) | Matthias Krack | Update CMake version (3.25.1 -> 3.26.3) | ||
5dafbb2 (-684) | OK | correct: 4033 / 4033; 14min | Matthias Krack | Print only 1 instead of 3 backup copies by default |
f774da4 (-685) | OK | correct: 4033 / 4033; 14min | Matthias Krack | Adjust tolerances for new tests |
4aed5d1 (-686) | OK | correct: 4033 / 4033; 14min | Matthias Krack | Do not transform cell matrix to triangular form by default with CELL_OPT |
784694e (-687) | OK | correct: 4030 / 4030; 14min | Matthias Krack | Drop non-existent cmake flag |
84b2f9a (-688) | FAILED | Docker build had non-zero exit status. | abussy | RTP| fixed ADMM restart |
3afc380 (-689) | glb96 | Projection mo rtp (#30) | ||
d057234 (-690) | OK | correct: 4027 / 4027; 14min | Juerg Hutter | Apply generalize API for cp_fm_release (#2743) |
94e961a (-691) | Ole Schütt | Conventions: Ban calls to EXECUTE_COMMAND_LINE | ||
318685d (-692) | Juerg Hutter | Initialize iao_env_type (#2745) | ||
e08f4c8 (-693) | OK | correct: 4027 / 4027; 14min | Juerg Hutter | More refactoring, adding efield output (#2742) |
056b934 (-694) | OK | correct: 4027 / 4027; 14min | Matthias Krack | Avoid singular DIIS matrix |
00a3bc3 (-695) | Matthias Krack | Update arch files (COSMA 2.6.5 -> 2.6.6) | ||
8586e6b (-696) | OK | correct: 4027 / 4027; 14min | Ole Schütt | Adjust threshold of G0W0_kpoints_in_self_energy_gap_printing.inp |
2b69d86 (-697) | Dr. Mathieu Taillefumier | [toolchain] Update cosma to latest version | ||
9d075a8 (-698) | OK | correct: 4027 / 4027; 19min | Matthias Krack | Print setup info in arch files |
2c8478b (-699) | Matthias Krack | Use variable for package version | ||
d72af88 (-700) | OK | correct: 4027 / 4027; 14min | Matthias Krack | Fix typos |
1ebcba8 (-701) | OK | correct: 4027 / 4027; 14min | Matthias Krack | Update arch files (COSMA 2.6.5) |
4733487 (-702) | abussy | RTP| Enabled ADMM with GAPW | ||
89e8318 (-703) | OK | correct: 4026 / 4026; 15min | Ole Schütt | Docker: Add cmake consistency check to misc tests |
6588233 (-704) | Matthias Krack | Update arch files (COSMA 2.6.5) | ||
1fa64e0 (-705) | Ole Schütt | Dashboard: Rename test Python to Misc | ||
ba4444c (-706) | Ole Schütt | Add one more missing file to CMakeLists.txt | ||
6edb655 (-707) | Dr. Mathieu Taillefumier | Add missing files in CMakeLists.txt | ||
0d59707 (-708) | Dr. Mathieu Taillefumier | [toolchain] ADd dbcsr script | ||
5fd8e75 (-709) | Dr. Mathieu Taillefumier | [cmake] Add src file consistency check between CMakeLists.txt and src directory | ||
f6f7c11 (-710) | Juerg Hutter | Refactoring WFN Localization (#2728) | ||
04dd581 (-711) | OK | correct: 4026 / 4026; 15min | Ole Schütt | Toolchain: Revert to not installing libtorch by default |
2746062 (-712) | Ole Schütt | Add default initializers to qs_diis_types.F and fist_nonbond_env_types.F | ||
e5825b6 (-713) | Ole Schütt | Move calls to (p)drot into cp_fm_basic_linalg.F | ||
b57c5e4 (-714) | OK | correct: 4026 / 4026; 14min | Ole Schütt | DBT: Add default initializers and touch up Doxygen |
6cce7c8 (-715) | gabriele16 | Inference of Allegro implemented into Fist (#2722) | ||
b234498 (-716) | OK | correct: 4025 / 4025; 14min | abussy | KPOINTS| Implementation of the DIIS/Diag. solver |
a5f008f (-717) | OK | correct: 4025 / 4025; 14min | Matthias Krack | make pretty |
5d14be9 (-718) | Matthias Krack | Update README.md | ||
b07768f (-719) | Matthias Krack | Create README.md | ||
8af2ea8 (-720) | Juerg Hutter | Parallel Jacobi Rotations for IAO bonds (#2714) | ||
6a8f4e9 (-721) | glb96 | RTP: Fix restart for velocity gauge | ||
ef71e33 (-722) | FAILED | correct: 4024 / 4025; failed: 1; 16min | Juerg Hutter | Fix parallel IAO: use cp_fm_geadd and check in cp_fm_scale_and_add fo… (#2711) |
b88610e (-723) | Dr. Mathieu Taillefumier | [toolchain] Update COSMA | ||
8205297 (-724) | FAILED | correct: 4024 / 4025; failed: 1; 16min | Juerg Hutter | Intrinsic Atomic Orbitals (G. Knizia JCTC 9 4834 (2013) (#2707) |
77ac925 (-725) | Ole Schuett | grid: Touch up README.md | ||
0820b36 (-726) | Jan Wilhelm | Write GW quasiparticle energies with 0.1 meV precision | ||
37c9bd6 (-727) | OK | correct: 4023 / 4023; 14min | abussy | XAS_TDP| fix a bug with KERNEL%XC_FUNCTIONAL |
dc34ec9 (-728) | OK | correct: 4023 / 4023; 16min | Ole Schuett | Add generate_apptainer_def_files.py to test_python.sh |
d020b97 (-729) | Matthias Krack | More options for apptainer build | ||
d4020ab (-730) | OK | correct: 4023 / 4023; 17min | gabriele16 | modified libtorch toolchain flags to enable gpu support |
7f090fb (-731) | OK | correct: 4023 / 4023; 15min | Matthias Krack | Update arch file |
5e5e632 (-732) | OK | correct: 4023 / 4023; 16min | Ole Schütt | DBM: Avoid zero-sized GPU memory allocations |
5d1502a (-733) | Ole Schütt | Conventions: Fix predicate for c016 | ||
3b6ee06 (-734) | Matthias Krack | Adapt tolerance | ||
af93dfb (-735) | Matthias Krack | Add Intel compiler flag for standard compliant Fortran C interoperability (@oschuett) | ||
209681f (-736) | Matthias Krack | Try DPC++/C++ Intel compiler (icpx/icx) as default | ||
97946bc (-737) | OK | correct: 4023 / 4023; 14min | Matthias Krack | Initialize arrays |
49d8b8c (-738) | Matthias Krack | Support building CP2K containers with apptainer (singularity) | ||
0165da4 (-739) | OK | correct: 4023 / 4023; 14min | Frederick Stein | Fix conventions, slow tests |
b27f10c (-740) | Frederick Stein | Make arrays in calling routines contiguous | ||
ee63e28 (-741) | Frederick Stein | Make arrays contiguous, simplify intialization | ||
04bd85b (-742) | Frederick Stein | Make arrays contiguous | ||
fdbe03a (-743) | Frederick Stein | Use aligned fft buffers in case of a?buf | ||
5594c26 (-744) | Frederick Stein | Use aligned fft buffers in case of zopt, ziptr, tbuf, ... | ||
1a59395 (-745) | Frederick Stein | Use aligned fft buffers in case of p?buf | ||
ea2850b (-746) | Frederick Stein | Use aligned fft buffers in negf_integr_cc | ||
6268640 (-747) | Frederick Stein | Add allocation and freeing routines to aligned memory from FFTW | ||
e59b382 (-748) | Frederick Stein | FFTW: Switch to the Fortran 2003 interface | ||
1bdd828 (-749) | Ole Schütt | Add Li2-0-SCF-PBE.inp and Ar_mixed_cylindrical.inp to SLOW_TESTS | ||
91c7228 (-750) | Ole Schütt | Docker: Add cp2k-ci.conf | ||
09e2302 (-751) | Matthias Krack | Export I_MPI_CXX | ||
57b3283 (-752) | Matthias Krack | Prepare switch from classic to DPC++/C++ Intel compiler | ||
b22e234 (-753) | OK | correct: 4023 / 4023; 15min | Beliz Sertcan | example CAM-B3LYP XC section (#2687) |
b9b7165 (-754) | Matthias Krack | Initialize arrays | ||
8538da6 (-755) | Beliz Sertcan | keyword to print NTOs of specific states, or within the threshold (#2685) | ||
c9dfd2a (-756) | OK | correct: 4022 / 4022; 15min | Juerg Hutter | Some small updates and fixes (#2683) |
ecf4ca1 (-757) | OK | correct: 4020 / 4020; 15min | Ole Schütt | Conventions: Add check for ASSOCIATE inside OMP PARALLEL region |
f0ee6e0 (-758) | Ole Schütt | DBM: Fix Makefile and doxygen | ||
00b8c2b (-759) | fbelle | EC| Add reference Belleflamme2023 (#2682) | ||
ea454b3 (-760) | OK | correct: 4020 / 4020; 15min | Matthias Krack | Test wavefunction restart file functionality |
d1a8893 (-761) | glb96 | fixed (#20) | ||
8dec69c (-762) | Edward Ditler | Remove associate constructs within OMP regions | ||
b90168c (-763) | OK | correct: 4019 / 4019; 15min | Matthias Krack | Disable some debug flags |
9bf2b20 (-764) | OK | correct: 4019 / 4019; 15min | mattiatj | reverse associate statement for nl commutators |
d677d0d (-765) | fbelle | EC| Add regtest for Harris and DCDFT with ADDED_MOS (#2675) | ||
409e5b1 (-766) | Ole Schütt | Toolchain: Restore --no-check-certificate option | ||
cf9aaa3 (-767) | Juerg Hutter | ADDED_MOS for EC with MO response solver, some regtests for TDDFPT GAP… (#2673) | ||
0716bbd (-768) | OK | correct: 4011 / 4011; 15min | Matthias Krack | Update Intel arch file |
a5f7dff (-769) | Juerg Hutter | Added MOs for low scaling RPA forces, some refactoring, regtests (#2669) | ||
e5cb9ae (-770) | Juerg Hutter | Bug fix for atomic 2nd and 3rd derivatives of XC GGA functionals (#2667) | ||
939edba (-771) | Matthias Krack | Retire older Intel testers | ||
e19d499 (-772) | Juerg Hutter | Refactoring of linres solver (#2665) | ||
07ce178 (-773) | Frederick Stein | Add more initializers (#2663) | ||
3f6365a (-774) | OK | correct: 4006 / 4006; 18min | Matthias Krack | Match input and project name |
859a981 (-775) | OK | correct: 4006 / 4006; 18min | Frederick Stein | Fix massively parallel calculation (#2662) |
fd1b697 (-776) | Matthias Krack | Extend slow test suppression list | ||
a95b6f7 (-777) | Matthias Krack | Add QS performance test | ||
60e7f91 (-778) | OK | correct: 4006 / 4006; 20min | Matthias Krack | Revise Intel compiler flags without MPI |
e56efd9 (-779) | OK | correct: 4006 / 4006; 18min | Matthias Krack | Fix INTENT attribute |
6d44348 (-780) | Matthias Krack | Fix INTENT attribute | ||
3c672a1 (-781) | Matthias Krack | Drop W-flags not supported by the Intel compiler | ||
32f3450 (-782) | Matthias Krack | Partially revert #2652 | ||
40dbbd6 (-783) | Matthias Krack | Allow tab characters also in arch files | ||
72567a7 (-784) | Matthias Krack | Generate Intel specific arch files with toolchain | ||
96c0780 (-785) | Matthias Krack | Update docker files for Intel | ||
acdfcf0 (-786) | Matthias Krack | Update Intel arch file | ||
58905b1 (-787) | Matthias Krack | Fix typo | ||
4bf25d8 (-788) | Matthias Krack | Print more variable settings during Intel toolchain build | ||
828a98d (-789) | Matthias Krack | SIRIUS: switch from Debug to RelWithDebInfo | ||
f0474af (-790) | Matthias Krack | Revise Intel compiler flags | ||
67aea9e (-791) | Matthias Krack | Use Intel MPI only with the Intel compiler | ||
162ae89 (-792) | Matthias Krack | Fix typos | ||
7fb4021 (-793) | Matthias Krack | Change CMAKE_BUILD_TYPE for SIRIUS | ||
69bb553 (-794) | Matthias Krack | Avoid double slashes in compiler path | ||
1dc108c (-795) | Matthias Krack | Add SIRIUS again to Intel container build | ||
80ce1df (-796) | Matthias Krack | Reduce compilation time | ||
fe7e60c (-797) | Matthias Krack | Disable SIRIUS build with Intel for the time being | ||
c61313d (-798) | Matthias Krack | Avoid double slashes in path names | ||
c971ca6 (-799) | Hans Pabst | DBCSR: use tuned parameters after A100-parameters became available (#2655) | ||
ffa692a (-800) | OK | correct: 4006 / 4006; 19min | Juerg Hutter | Enable SCREEN_ON_INITIAL_P for ROKS and TDDFPT forces run (#2653) |
f26eaef (-801) | Frederick Stein | Add some initializers, fix dashboard (#2652) | ||
b951fa5 (-802) | Juerg Hutter | Farming: rename of variables and introduction of external commands (#2649) | ||
a7bd535 (-803) | OK | correct: 4005 / 4005; 18min | Ole Schuett | Suppress one more slow test |
a26b341 (-804) | Ole Schuett | Suppress three more slow tests | ||
4db06f0 (-805) | Frederick Stein | Reorder modules related to MPI (#2647) | ||
afe0d05 (-806) | Frederick Stein | Fix thresholds and a missing dependency of a few regtests (#2646) | ||
eddef23 (-807) | OK | correct: 4005 / 4005; 23min | Frederick Stein | Further refactoring of message_passing module (#2645) |
f24923d (-808) | Dr. Mathieu Taillefumier | [cmake] cmake fix | ||
764ce72 (-809) | Juerg Hutter | Regtests for XC_KERNEL GGA run (#2644) | ||
49cb240 (-810) | FAILED | correct: 4004 / 4005; wrong: 1; 22min | Juerg Hutter | XC_KERNEL GGA option (#2642) |
4e8b7c4 (-811) | OK | correct: 4003 / 4003; 23min | Jan Wilhelm | open-shell in periodic GW and local gap printing |
8334c8f (-812) | Ole Schütt | Add QS/regtest-kg/geo-phase-1.inp to SLOW_TESTS_SUPPRESSIONS | ||
ed9166e (-813) | glb96 | fixed | ||
bd96861 (-814) | Ole Schuett | Cubecruncher: Update Makefile | ||
75e8cb9 (-815) | Frederick Stein | Fix threshold for Intel | ||
6c598af (-816) | Frederick Stein | Fix for the intel compiler | ||
484f877 (-817) | Frederick Stein | Remove unused suppressions | ||
153958f (-818) | Frederick Stein | Check contiguity of arguments | ||
ab6b9ad (-819) | Frederick Stein | Set the dimensionality of a cartesian communicator with the set_handle function | ||
066d5cd (-820) | Frederick Stein | Move metadata from cp_para_types and cp_blacs_env to the respective low-level types | ||
cfb00a7 (-821) | Frederick Stein | Rename cp_context_type to reflect the reference to the blacs library | ||
4f41ba7 (-822) | Frederick Stein | Switch from POINTERs to ALLOCATABLEs | ||
19f2ad5 (-823) | Frederick Stein | Make ref_count and owns_group private | ||
a8ddeea (-824) | Frederick Stein | Improve documentation of the MPI module | ||
3c1a876 (-825) | Frederick Stein | Make cp_para_env_type an extension to mp_comm_type, refactoring | ||
b4e1890 (-826) | Frederick Stein | Extend mp_cart_type to cp_para_cart_type, refactoring | ||
7bbee7e (-827) | Frederick Stein | Extend cp_context_type to cp_blacs_env_type, refactoring | ||
0b78d42 (-828) | Frederick Stein | Add initialization routine | ||
9ee8bdf (-829) | Juerg Hutter | Regtests for TDDFPT GAPW forces (#2636) | ||
bbf16fb (-830) | Ole Schuett | Remove unused GitHub workflows | ||
e1cb72e (-831) | mattiatj | Fix logicals for RTP/Ehrenfest | ||
26d600e (-832) | FAILED | correct: 3992 / 3993; failed: 1; 22min | Juerg Hutter | Select DOF for finite difference debugging (dipole and force) (#2630) |
d649f8f (-833) | FAILED | correct: 3990 / 3991; failed: 1; 34min | Juerg Hutter | Activate force/stress debug printing from input (#2627) |
78ff48d (-834) | glb96 | RTP: Add velocity gauge | ||
90e3ec8 (-835) | Juerg Hutter | fxc potential (#2626) | ||
be1541d (-836) | dependabot[bot] | Bump markdown-it-py from 2.1.0 to 2.2.0 in /tools/precommit | ||
b9fdf4e (-837) | Matthias Krack | Fix for libint build with Intel oneAPI | ||
1da4a73 (-838) | OK | correct: 3990 / 3990; 22min | Dr. Mathieu Taillefumier | Use one CMakeLists.txt file for each C dependency when it makes sense |
74355ed (-839) | Dr. Mathieu Taillefumier | create the cmake find module for cp2k | ||
ca396fc (-840) | Ole Schütt | Refactor get_atomic_kind_set to expect ALLOCATABLE. | ||
a77e659 (-841) | Frederick Stein | Fix unassociated lumo_ptr (#2618) | ||
444a873 (-842) | OK | correct: 3990 / 3990; 26min | Ole Schütt | Regtesting: Replace misused create_task with immediate await |
441fa0e (-843) | Matthias Krack | Add requirement for regression testing | ||
1edf9b7 (-844) | OK | correct: 3990 / 3990; 25min | Ole Schütt | Docker: Remove build files to reduce image size |
04096ff (-845) | Juerg Hutter | Low spin ROKS with hybrid functionals (no ADMM) + regtests (#2582) | ||
8c73008 (-846) | OK | correct: 3987 / 3987; 22min | mattiatj | refactor build_local_moments_der_matrix (#2577) |
2e6be7a (-847) | Ole Schütt | CMake: Add generate_cmakelists.py | ||
3c9a402 (-848) | Edward Ditler | Replace remaining cp_fm_gemm calls | ||
b2cb13c (-849) | Edward Ditler | Fix coding conventions | ||
64b48f6 (-850) | OK | correct: 3987 / 3987; 22min | Ole Schütt | Conventions: Assign more specific c-numbers |
8eefebb (-851) | dependabot[bot] | Bump werkzeug from 2.2.2 to 2.2.3 in /tools/precommit | ||
c11120c (-852) | OK | correct: 3987 / 3987; 26min | Frederick Stein | Fix detection of system Open MPI (#2578) |
f387d9e (-853) | OK | correct: 3987 / 3987; 21min | Dr. Mathieu Taillefumier | Add missing Fortran files to CMakeLists.txt |
239d071 (-854) | Ole Schütt | Remove unnecessary stats from ALLOCATE in qs_rho_atom_methods.F | ||
91b75ff (-855) | Ole Schütt | Add default initializers to qs_rho_atom_types.F | ||
e9823b4 (-856) | Ole Schütt | Add default initializers to qs_linres_types.F | ||
685d0db (-857) | OK | correct: 3987 / 3987; 22min | Taillefumier Mathieu | More cmake updates (#2570) |
d463602 (-858) | Edward Ditler | Implementation of the NVPT for APTs and AATs in velocity form (#2568) | ||
81b9807 (-859) | OK | correct: 3986 / 3986; 23min | marcella | prettify (#2571) |
bc2b9ad (-860) | OK | correct: 3986 / 3986; 23min | Ole Schütt | Conventions: Make default initializers mandatory |
52c01cb (-861) | OK | correct: 3986 / 3986; 22min | Frederick Stein | Fix conventions (#2565) |
d99951c (-862) | Ole Schütt | Conventions: Add wiki links for in-depth explanations | ||
9dbcf48 (-863) | Ole Schütt | Add Ne-hybrid-periodic-shortrange.inp to legacy slow tests | ||
3a22c34 (-864) | glb96 | RTP: Fix segfault and adjust tolerances | ||
9bd9310 (-865) | OK | correct: 3986 / 3986; 22min | Edward Ditler | Add qs_dcdr implementation for nspins>1 |
1891bb1 (-866) | Frederick Stein | Replace arrays of cp_cfm_p_type with arrays of cp_cfm_type (#2555) | ||
6b3d500 (-867) | OK | correct: 3985 / 3985; 22min | Ole Schütt | Add default initializers to rt_propagation_types.F |
5def639 (-868) | Frederick Stein | Adjust threshold | ||
4ed5e4c (-869) | Frederick Stein | Fix non_overridable mpiwrap | ||
a4dddda (-870) | Frederick Stein | Improve name to duplicate communicator | ||
ca94894 (-871) | Frederick Stein | Add exceptions to slow tests | ||
6a8dd72 (-872) | Frederick Stein | Refactor and simplify | ||
da3ffd9 (-873) | Frederick Stein | Introduce default communicator | ||
72a260a (-874) | Frederick Stein | Check communicator release in serial mode | ||
d721894 (-875) | Frederick Stein | Refactor cp_para_env types | ||
3f2ee04 (-876) | Frederick Stein | Extend mp_comm_type to mp_cart_type, bind respective routines | ||
a20be3f (-877) | Frederick Stein | Add a simple copy for assignments | ||
40d1948 (-878) | Frederick Stein | Make arguments of functions of cartesian communicators polymorphic | ||
3e8cddd (-879) | Frederick Stein | Make member functions non-overridable | ||
5c1b4f8 (-880) | Frederick Stein | Bind MPI wrapper routines to the corresponding MPI data type | ||
843d9fe (-881) | FAILED | correct: 3965 / 3985; failed: 20; 25min (cached) | Matthias Krack | Update arch files (SIRIUS 7.3.2 -> 7.4.3) |
d51b722 (-882) | Ole Schütt | Docker: Upgrade mypy to speedup python test | ||
546138b (-883) | Matthias Krack | Fix wrong target assignment | ||
427e198 (-884) | glb96 | Add linear density delta kick | ||
3114f69 (-885) | Dr. Mathieu Taillefumier | Update SIRIUS | ||
05bd493 (-886) | Ole Schütt | Dashboard: Fix generate_regtest_survey.py | ||
18edcb3 (-887) | Rangsiman Ketkaew | Add .vscode to .gitignore | ||
7740c9a (-888) | Frederick Stein | Add slow tests | ||
41df8e9 (-889) | Frederick Stein | Use mpiexec in favor of mpirun | ||
dc4cb0e (-890) | Frederick Stein | Use mpifort in favor of mpif90 | ||
c17f64e (-891) | Matthias Krack | Add more target mappings for gcc to OpenBLAS | ||
6b17b8f (-892) | Andreas Fischer | Fix typo in arch/Linux-intel-x86_64.psmp | ||
add1d78 (-893) | OK | correct: 3959 / 3959; 19min | mattiatj | fix strings |
f64c274 (-894) | mattiatj | update keyword descriptions for RTP | ||
45a2e79 (-895) | Ole Schütt | Fix various simple Valgrind issues | ||
75bc0d2 (-896) | Ole Schütt | Regtesting: Add Valgrind option | ||
03b4147 (-897) | Ole Schütt | Remove some more unused parameters | ||
3916455 (-898) | OK | correct: 3959 / 3959; 19min | Ole Schütt | Let nequip_unittest fail when libtorch is missing |
0e32797 (-899) | Ole Schütt | Regtesting: Introduce tests/UNIT_TESTS file | ||
e3281e0 (-900) | OK | correct: 3959 / 3959; 19min | Ole Schütt | Docker: Fix typo in cmake variable and add check for warnings |
755e56a (-901) | Ole Schütt | Toolchain: Add -Werror=unused-parameter and -Werror=unused-label | ||
9f57795 (-902) | Ole Schütt | Remove unused label from beta_gamma_psi.F | ||
94dc867 (-903) | Ole Schütt | Remove unused parameters | ||
8f18a4e (-904) | Ole Schütt | FIST: Fix CMake build and conventions for NequIP | ||
1ed42ca (-905) | OK | correct: 3959 / 3959; 18min | gabriele16 | FIST: Add NequIP equivariant neural network potentials |
452b325 (-906) | OK | correct: 3958 / 3958; 17min | mattiatj | Refactor allocations of imaginary parts for RTP (#2531) |
ba72484 (-907) | OK | correct: 3958 / 3958; 17min | Matthias Krack | Add info for sourceable arch files and links to HowTos |
4832040 (-908) | OK | correct: 3958 / 3958; 17min | Matthias Krack | Keep compatibility with bash v3 |
cd787c2 (-909) | Ole Schütt | PAO: Fix unused parameter and CMake build | ||
5e06bd5 (-910) | glb96 | Update track imag density (#6) | ||
6a4002a (-911) | Matthias Krack | Consider target CPU in OpenBLAS toolchain build | ||
530234f (-912) | OK | correct: 3958 / 3958; 18min | Ole Schütt | Regtesting: Fix issue with Python 3.6 |
aae080e (-913) | Ole Schütt | PAO: Add missing mp_sum to pao_calc_AB_equi | ||
9d24617 (-914) | Ole Schütt | PAO: Use correct distribution in pao_calc_AB_equi | ||
a9db994 (-915) | Ole Schütt | PAO: Add equivariant parametrization | ||
1a8a8ac (-916) | Ole Schütt | Docker: Do not flag slow tests in minimal build | ||
ae35d1c (-917) | Ole Schütt | Regtesting: Fix DeprecationWarning | ||
f8cade4 (-918) | OK | correct: 3953 / 3953; 18min | Dr. Mathieu Taillefumier | More cmake fixes |
52891dc (-919) | Juerg Hutter | New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (#2511) | ||
b01cdf0 (-920) | Ole Schütt | Regtesting: Add check for slow tests | ||
0ea91c6 (-921) | OK | correct: 3951 / 3951; 17min | Frederick Stein | Accelerate more tests |
10ddac4 (-922) | Frederick Stein | Fix segfaults | ||
cb4512d (-923) | Frederick Stein | Fix threshold | ||
60432cd (-924) | OK | correct: 3951 / 3951; 17min | Frederick Stein | Replace arrays of cp_fm_p_type with arrays of cp_fm_type (#2513) |
baad364 (-925) | Frederick Stein | Accelerate some of the regtests | ||
e64b331 (-926) | Taillefumier Mathieu | Various cmake improvements | ||
e865488 (-927) | Matthias Krack | Reduce optimisation level for paw_basis_types.F | ||
d252d28 (-928) | OK | correct: 3951 / 3951; 18min | glb96 | Fix rtp partial occ density matrix (#4) |
b578666 (-929) | glb96 | fix small issue: (i) print already done in anoter subroutine, (ii) print the actual occupation of the mos during rtp | ||
6769890 (-930) | Frederick Stein | Add option to set number of MP2 integration groups externally | ||
b673757 (-931) | Juerg Hutter | New scheme to allow for extended local basis set in GAPW (#2503) | ||
df34d87 (-932) | Ole Schütt | Regtesting: Add --smoketest option | ||
1653b3b (-933) | Ole Schütt | Remove deprecated do_regtest shell script | ||
15b8176 (-934) | OK | correct: 3941 / 3941; 18min | Frederick Stein | Fix degenerate orbitals in MP2 |
8d394f6 (-935) | OK | correct: 3941 / 3941; 18min | Matthias Krack | Update arch files (libxc 6.0.0 -> 6.1.0) |
0e722df (-936) | OK | correct: 3941 / 3941; 18min | Frederick Stein | Bump LibXC to version 6.1.0 |
d479bf3 (-937) | Matthias Krack | Exclude unused lib from toolchain build | ||
719a8cd (-938) | abussy | Low-scaling| minor optimization of RI-HFX/post-HF tensor code | ||
b3f583d (-939) | OK | correct: 3941 / 3941; 18min | Frederick Stein | Adjust preprocessor flags in arch files and toolchain |
81cb08f (-940) | Frederick Stein | Make mpi_f08 opt-in | ||
3c3bfb1 (-941) | Frederick Stein | Require arrays to be contiguous wherever possible | ||
2d7b827 (-942) | Frederick Stein | Remove never used variables | ||
ebfc747 (-943) | Frederick Stein | Adjust arch files to missing mpi_f08 module | ||
7234544 (-944) | Frederick Stein | Update installation instructions | ||
2587b29 (-945) | Frederick Stein | Add switch between mpi and mpi_f08 | ||
9b6bceb (-946) | Frederick Stein | Switch to mpi_f08 | ||
cdc973b (-947) | Frederick Stein | Fix compilation issues with intel | ||
72f72f4 (-948) | OK | correct: 3941 / 3941; 17min | Matthias Krack | Fix build of static CP2K binary |
0af815c (-949) | Matthias Krack | Fix build of static CP2K binary | ||
e390d0e (-950) | OK | correct: 3941 / 3941; 17min | Jan Wilhelm | Remove unused parameters from mp2_ri_2c.F |
ebdeb28 (-951) | OK | correct: 3941 / 3941; 17min | Jan Wilhelm | periodic GW: RI with truncated Coulomb metric and memory reduction |
523d85c (-952) | OK | correct: 3940 / 3940; 17min | Frederick Stein | Fix realspace_grid_types |
87ec497 (-953) | OK | correct: 3940 / 3940; 16min | Juerg Hutter | Regtests for LnPP2 (#2491) |
0afd20d (-954) | Frederick Stein | Fix MP2 gradients with degenerate occ orbital pairs | ||
e11c7d5 (-955) | OK | correct: 3926 / 3926; 17min | Juerg Hutter | Set core states for 4f in core LaPP (#2487) |
bc46400 (-956) | OK | correct: 3926 / 3926; 16min | Ole Schütt | Manual: Add 2023.1 release |
5c1914d (-957) | Ole Schütt | Manual: Add option to disable edit links for release | ||
64a6e2e (-958) | Ole Schütt | Update cp2k_info.F to 2023 | ||
ffbd2cd (-959) | Ole Schütt | precommit: Check copyright banner in LICENSE files | ||
86b6673 (-960) | Ole Schütt | update to 2023 | ||
b888bd8 (-961) | OK | correct: 3926 / 3926; 17min | Alfio Lazzaro | Update DBCSR |
2f44d44 (-962) | Alfio Lazzaro | Remove old Daint GPU-MC performance and Swan CCE tests | ||
3169bf5 (-963) | OK | correct: 3926 / 3926; 17min | Matthias Krack | Sync arch files with toolchain |
087a370 (-964) | Ole Schütt | Touch up benchmarks/QS_low_scaling_postHF/README.md | ||
0e3ee1d (-965) | Ole Schütt | Toolchain: Download GCC prerequisites from cp2k.org | ||
b97619e (-966) | Ole Schütt | Toolchain: Upgrade to ELPA 2022.11.001 | ||
05f53a4 (-967) | OK | correct: 3926 / 3926; 17min | Ole Schütt | DBT: Fix uninitialized values in batched contraction |
d9506c3 (-968) | Ole Schütt | Revert "Updating SIRIUS to latest version" | ||
2216e23 (-969) | FAILED | correct: 3920 / 3926; failed: 6; 18min (cached) | Juerg Hutter | LnPP2 from Junbo Lu <lujunbo15@gmail.com> (#2475) |
a7d57e0 (-970) | FAILED | correct: 3919 / 3925; failed: 6; 18min (cached) | abussy | Fix dashboard (HFX RTP) |
b3e0832 (-971) | abussy | Added low-scaling post-HF gradient benchmarks | ||
e8639a4 (-972) | FAILED | correct: 3919 / 3925; failed: 6; 18min (cached) | Juerg Hutter | New set of PP and basis sets for Lanthanides (#2472) |
671523f (-973) | abussy | RTP| avoid recomputing HFX integrals if ions are fixed | ||
f76a004 (-974) | FAILED | correct: 3917 / 3923; failed: 6; 17min (cached) | Ole Schütt | Remove unused autotools build system |
11d7542 (-975) | Matthias Krack | Include plumed into Darwin arm64 test (Apple M1) | ||
0389982 (-976) | Matthias Krack | Update arch files (#2467) | ||
dfa21c5 (-977) | Matthias Krack | mpich 3.4.3 -> 4.0.3 | ||
a8fdff0 (-978) | Matthias Krack | plumed 2.8.0 -> 2.8.1 | ||
bc9d179 (-979) | Matthias Krack | cmake 3.24.2 -> 3.25.1 | ||
219e404 (-980) | Dr. Mathieu Taillefumier | Updating SIRIUS to latest version | ||
2d9c002 (-981) | Matthias Krack | Adjust tolerance | ||
59c228a (-982) | OK | correct: 3923 / 3923; 16min | Harald Forbert | fix extrapolation reporting bug in NNPs [lduran] |
6d2808e (-983) | abussy | Fix OpenMPI toolchain | ||
4989f36 (-984) | OK | correct: 3923 / 3923; 17min | Frederick Stein | Remove missing mentions of mpi2 or mpi3 |
0f4c3be (-985) | OK | correct: 3923 / 3923; 16min | Matthias Krack | Relocate shift |
3dc8098 (-986) | Matthias Krack | Revise processing of -j flag | ||
399e6db (-987) | OK | correct: 3923 / 3923; 17min | Matthias Krack | Initialize logical variables |
4f5dc21 (-988) | Matthias Krack | Allow to limit the number of tasks for the toolchain build | ||
7c2cbad (-989) | OK | correct: 3923 / 3923; 17min | Matthias Krack | Introduce force field database for Fist |
77551af (-990) | Frederick Stein | Fix dashboard | ||
ee2fa20 (-991) | Frederick Stein | Fix a few missing symbols | ||
09b7866 (-992) | Frederick Stein | Refactor MPI file handle | ||
eb42053 (-993) | Frederick Stein | Refactor MPI window handle | ||
1384917 (-994) | Frederick Stein | Refactor MPI request handle | ||
85c589e (-995) | Frederick Stein | Replace an isendrecv/waitall sequence with the corresponding blocking call | ||
a093d8a (-996) | Frederick Stein | Refactor comparison operators for mp_comm_type | ||
e9b5535 (-997) | Frederick Stein | Refactor mp_comm_* constants | ||
a835182 (-998) | Frederick Stein | Refactor communicator handle, works with sdbg | ||
385cb98 (-999) | Matthias Krack | Add patch for missing comma at end of line in mgga_xc_b97mv.c | ||
dcdcc00 (-1000) | Matthias Krack | Remove warning because the check is now performed all keywords | ||
63b680d (-1001) | Matthias Krack | Print warning until the LIBXC issue is resolved | ||
c43c513 (-1002) | Matthias Krack | Ensure keyword names of non-zero string length | ||
a251e6e (-1003) | Matthias Krack | Ensure section names of non-zero string length | ||
6de0890 (-1004) | Matthias Krack | Rellocate USE statement | ||
f2b21f0 (-1005) | Matthias Krack | Check for LIBXC parameter names of zero-string length | ||
0a22203 (-1006) | OK | correct: 3923 / 3923; 17min | Frederick Stein | Enforce blocksize to be the power of 2 if we work with ELPA |
6122b45 (-1007) | Matthias Krack | Filter empty keywords | ||
f5c3e57 (-1008) | Matthias Krack | Update arch files (ELPA) | ||
eb0d6ee (-1009) | OK | correct: 3923 / 3923; 16min | Ole Schütt | Toolchain: Upgrade to ELPA 2022.11.001.rc2 |
904a2ce (-1010) | Frederick Stein | Limit the number of parallel communication channels to reduce the memory footprint | ||
d8f3624 (-1011) | OK | correct: 3923 / 3923; 17min | Taillefumier Mathieu | Various fixes for the cmake build system |
9925f6d (-1012) | glb96 | RT print | ||
7444654 (-1013) | OK | correct: 3923 / 3923; 17min | Anna Hehn | Further changes for NewtonX interface |
1ed20a1 (-1014) | Matthias Krack | Clean arch files from DFLAG __MPI_VERSION | ||
54f4618 (-1015) | OK | correct: 3923 / 3923; 17min | Frederick Stein | Improve numerical stability and improve performance (#2440) |
3c4ada8 (-1016) | Frederick Stein | Fix issues with the NVIDIA compiler (#2441) | ||
eb88d02 (-1017) | abussy | Fix ScalaPACK toolchain | ||
fc6d0f8 (-1018) | Frederick Stein | Drop Support for MPI 2.0 (#2438) | ||
415333d (-1019) | OK | correct: 3923 / 3923; 17min | Frederick Stein | Improve communication for RPA gradients (#2435) |
682b821 (-1020) | Frederick Stein | Continue refactoring cp_fm_p_type (#2436) | ||
f751b4c (-1021) | Matthias Krack | Restrict check to arch x86_64 | ||
b753bb9 (-1022) | OK | correct: 3923 / 3923; 17min | Juerg Hutter | Remove unused parameter (#2433) |
06cede5 (-1023) | OK | correct: 3923 / 3923; 17min | hforbert | add missing xyz output format for helium and fixes of corner cases (#2432) |
8ef42d3 (-1024) | Ole Schütt | Torch: Use CUDA backend when available | ||
2cd2f20 (-1025) | Juerg Hutter | Options for DFTB vdW: UFF|D2|D3|D3(BJ) (#2431) | ||
71e3cc1 (-1026) | OK | correct: 3919 / 3919; 16min | Dr. Mathieu Taillefumier | Remove the troublesome cmake file |
370bddd (-1027) | Dr. Mathieu Taillefumier | Fix a licencing issue. | ||
5724b39 (-1028) | Dr. Mathieu Taillefumier | Add libtorch support to cmake build system | ||
c025c99 (-1029) | Ole Schütt | torch: Fix buffer overflow | ||
137256b (-1030) | Matthias Krack | Retrieve last token | ||
f710aec (-1031) | Matthias Krack | Print system info with glibc version | ||
43746ff (-1032) | Matthias Krack | Skip libtorch if glibc is too old | ||
a856837 (-1033) | OK | correct: 3919 / 3919; 16min | Ole Schütt | Various small fixes to libtorch support |
b3a0e82 (-1034) | Matthias Krack | Update GNU/Linux arch file for libtorch | ||
fcb0f64 (-1035) | OK | correct: 3919 / 3919; 16min | Ole Schütt | Add support for Torch which is needed by NequIP |
72b5337 (-1036) | Matthias Krack | Print system info | ||
1999c94 (-1037) | OK | correct: 3918 / 3918; 16min | Matthias Krack | Use unused variable |
a007b1b (-1038) | OK | correct: 3918 / 3918; 18min | Matthias Krack | Update test for aiida-cp2k (v1.5.0 -> v2.0.0b0) |
9aeaa09 (-1039) | mattiatj | print real and imaginary parts of the MO coefficients during RTP | ||
6e16aa4 (-1040) | OK | correct: 3918 / 3918; 19min | abussy | Fix printing of low-scaling post-HF |
a5ffd19 (-1041) | OK | correct: 3918 / 3918; 18min | Frederick Stein | Refactor calculation of RPA density matrix (#2418) |
55e8de4 (-1042) | Mikael Simberg | Fix typo in FindMKL.cmake | ||
92831d4 (-1043) | Ole Schütt | Adjust tolerance of regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp | ||
05de444 (-1044) | Ole Schütt | Docker: Disable CUDA JIT cache for HIP tests | ||
979a205 (-1045) | OK | correct: 3918 / 3918; 17min | Matthias Krack | Update arch files (ScaLAPACK 2.1.0 -> 2.2.1) |
4f62eeb (-1046) | OK | correct: 3918 / 3918; 17min | Ole Schütt | Docker: Upgrade HIP tests to Ubuntu 22.04 |
d6dd56c (-1047) | Matthias Krack | Fix #2411 | ||
87cd5d3 (-1048) | Matthias Krack | Try to fix #2411 | ||
e66a936 (-1049) | Matthias Krack | Try to make GNU fail like Intel compiler (#2411) | ||
e3c5558 (-1050) | Matthias Krack | Add POINTER attribute for admm_env | ||
63f81a7 (-1051) | OK | correct: 3918 / 3918; 17min | Ole Schütt | Dashboard: Add test for CMake |
8365100 (-1052) | Matthias Krack | Revise regtester description | ||
09c3b81 (-1053) | Matthias Krack | Retire Raspberry Pi 4 regression tester | ||
851a0f1 (-1054) | Taillefumier Mathieu | Cmake improvements | ||
bbe71a2 (-1055) | OK | correct: 3918 / 3918; 17min | Frederick Stein | Accelerate the calculation of the RPA density matrices (#2406) |
393dd79 (-1056) | OK | correct: 3918 / 3918; 17min | Ole Schütt | DBM: Switch to realloc |
2c4c288 (-1057) | Ole Schütt | Docker: Add draft of Dockerfile.test_nvhpc | ||
be86bd7 (-1058) | Ole Schütt | Fix missing OpenMP variable in rpa_gw_ic.F | ||
afe351c (-1059) | Ole Schütt | Workaround for nvfortran compiler | ||
c027d79 (-1060) | Matthias Krack | Add sponsor | ||
de0b164 (-1061) | Matthias Krack | Add Apple M1 (macOS) regression tester | ||
8fdf43c (-1062) | Matthias Krack | Enable checks in macOS arch files | ||
e284e85 (-1063) | OK | correct: 3918 / 3918; 17min | Matthias Krack | Rename arch files |
4944ef1 (-1064) | OK | correct: 3918 / 3918; 17min | Sebastian Muraru | Update tool_kit.sh |
60a779e (-1065) | Frederick Stein | Refactor mo_set_p_type and cp_fm_p_type (#2400) | ||
8538f92 (-1066) | OK | correct: 3918 / 3918; 17min | Matthias Krack | Update Darwin arch files |
8018760 (-1067) | Matthias Krack | New ARM64 arch files for Apple M1 (Darwin, MacOS Ventura) | ||
9a05e22 (-1068) | Matthias Krack | Adapt linker syntax for MacOS | ||
fdee58b (-1069) | OK | correct: 3918 / 3918; 17min | Matthias Krack | Update ARM64 arch file for Apple M1 (Ventura) |
d600294 (-1070) | OK | correct: 3918 / 3918; 17min | Ole Schütt | Dashboard: Add test for ARM64 |
7b1b5d1 (-1071) | Ole Schütt | Docker: Add test for ARM64 | ||
8586a61 (-1072) | Ole Schütt | Docker: Simplify generate_dockerfiles.py | ||
a374e79 (-1073) | OK | correct: 3918 / 3918; 17min | Matthias Krack | Remove declaration of unused variable |
0a00cb9 (-1074) | Matthias Krack | Consolidate SCCS implementation | ||
32b3984 (-1075) | OK | correct: 3918 / 3918; 17min | Frederick Stein | Refactoring (#2392) |
d7412ee (-1076) | OK | correct: 3918 / 3918; 18min | Ole Schütt | Docker: Add draft for Dockerfile.test_cmake |
9ad87fd (-1077) | Frederick Stein | Improve numerical stability of quartically-scaling SOS-MP2/RPA gradients (#2390) | ||
a213519 (-1078) | OK | correct: 3918 / 3918; 17min | Juerg Hutter | Add ground state forces to TDDFPT forces in property calculation (#2386) |
0a7d28b (-1079) | OK | correct: 3918 / 3918; 17min | Ole Schütt | precommit: Check copyright banner of cmake files |
786bc82 (-1080) | Ole Schütt | precommit: Switch from markdownlint to mdformat | ||
f95d3a4 (-1081) | Ole Schütt | precommit: Migration Docker image to artifact registry | ||
f43f781 (-1082) | Frederick Stein | Fix dashboard (#2385) | ||
e58a972 (-1083) | OK | correct: 3918 / 3918; 17min | Frederick Stein | Refactoring (#2382) |
4083d96 (-1084) | OK | correct: 3918 / 3918; 17min | Juerg Hutter | Bug Fix Output of TD forces for parallel runs (#2381) |
f36b488 (-1085) | OK | correct: 3918 / 3918; 17min | Ole Schütt | Docker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu22.04 |
5fb3b11 (-1086) | Ole Schütt | Toolchain: Speedup ELPA build | ||
b0f1689 (-1087) | Taillefumier Mathieu | Use cmake to build cp2k | ||
bb1178b (-1088) | Juerg Hutter | More tests on GAPW Linres (#2377) | ||
3da2cc5 (-1089) | Frederick Stein | Fix threshold | ||
479ae5a (-1090) | Frederick Stein | Fix group_size /= 1 | ||
0078135 (-1091) | FAILED | correct: 3915 / 3916; failed: 1; 17min | Frederick Stein | Fix and improve RPA and SOS-MP2 gradients (#2375) |
3a41019 (-1092) | Frederick Stein | Fix missing library with HIP (#2356) | ||
a3b6180 (-1093) | OK | correct: 3916 / 3916; 17min | abussy | Updated Eiger arch file |
d71249d (-1094) | OK | correct: 3916 / 3916; 17min | Matthias Krack | Update arch files (QUIP 0.9.10) |
5c6c216 (-1095) | Matthias Krack | Update arch files (ELPA 2022.05.001) | ||
331359a (-1096) | OK | correct: 3916 / 3916; 16min | Ole Schütt | Docker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu20.04 and disable CUDA JIT cache |
1d3909a (-1097) | Ole Schütt | regtesting: Call nvidia-smi and rocm-smi when available | ||
10874d4 (-1098) | Juerg Hutter | GAPW ADMM Linres: bugfixes (#2371) | ||
26c4836 (-1099) | Ole Schütt | Toolchain: Upgrade to ELPA 2022.05.001 | ||
3afb8bf (-1100) | Ole Schütt | Toolchain: Upgrade to QUIP 0.9.10 | ||
34639cb (-1101) | OK | correct: 3905 / 3905; 16min | abussy | RPA| Use QS%EPS_PGF_ORB for 3c ints/derivs |
bdcfe89 (-1102) | OK | correct: 3905 / 3905; 16min | Juerg Hutter | K ADMM basis (#2367) |
2940f7c (-1103) | OK | correct: 3905 / 3905; 17min | Juerg Hutter | New algorithm to calculate particle states in NTO analysis (#2366) |
cb0f57c (-1104) | OK | correct: 3905 / 3905; 17min | Juerg Hutter | Fix printing of forces (restrict to single thread) (#2365) |
b050198 (-1105) | FAILED | correct: 3903 / 3905; failed: 2; 16min | Juerg Hutter | Excited state forces as property in TDDFT (#2363) |
4ad85c1 (-1106) | OK | correct: 3903 / 3903; 16min | Matthias Krack | Update arch files (LIBXC 6.0.0) |
9400c5a (-1107) | OK | correct: 3903 / 3903; 17min | Frederick Stein | Bump LibXC to version 6.0.0 (#2358) |
5ffa32a (-1108) | Alfio Lazzaro | Update README.md | ||
8d96446 (-1109) | OK | correct: 3903 / 3903; 16min | Matthias Krack | Update arch file |
672e157 (-1110) | OK | correct: 3903 / 3903; 17min | Matthias Krack | Define FFTW_ROOT if not set yet |
26e92f6 (-1111) | Matthias Krack | Fix for FFTW detection | ||
a82625b (-1112) | abussy | RPA| Very minor memory opt in low-scaling forces | ||
655fccd (-1113) | Ole Schütt | pw: Add missing ifdefs for __NO_OFFLOAD_PW | ||
1f91672 (-1114) | Ole Schütt | Stop using OpenMP in .cu files to accommodate HIP | ||
e6ae667 (-1115) | Matthias Krack | Fix undefined reference to pw_release | ||
7d91dcf (-1116) | abussy | Adapted RI-HFX single node benchmark input | ||
cea20fb (-1117) | FAILED | Compilation failed. | Juerg Hutter | GAPW: towards response and TDDFT forces (#2345) |
16f0f40 (-1118) | Frederick Stein | Fix conventions | ||
5c163be (-1119) | Juerg Hutter | Active Space Interface: update to latest version (Max) (#2346) | ||
e64daf4 (-1120) | OK | correct: 3895 / 3895; 17min | mattiatj | RTP gauges (#2343) |
5277e49 (-1121) | OK | correct: 3892 / 3892; 17min | Frederick Stein | Continue refactoring of pw_type (#2340) |
c46dbb5 (-1122) | OK | correct: 3892 / 3892; 16min | Frederick Stein | Fix regtests |
602e593 (-1123) | abussy | RI-HFX| more consistent GPU memory usage SCF/force | ||
c173108 (-1124) | Frederick Stein | WFC: Add the option to set gap and range externally for RPA/SOS-MP2 (#2339) | ||
aeeea1b (-1125) | OK | correct: 3892 / 3892; 16min | Ole Schütt | Adjust tolerance of QS/regtest-dcdft-force/N2_t08.inp |
ee6c3aa (-1126) | Ole Schütt | Offload: Fix enum vs int mix-up | ||
9c6658e (-1127) | Ole Schütt | Adjust tolerance of TABPOT tests | ||
dab83a3 (-1128) | Ole Schütt | Add qs_rho_unset_rho_a() to avoid passing NULL() to qs_rho_set() | ||
423c700 (-1129) | Ole Schütt | Avoid passing NULL() to xc_calc_2nd_deriv() | ||
292dde1 (-1130) | Ole Schütt | Make cell_to_index OPTIONAL in build_core_ppl/ppnl | ||
cf8611f (-1131) | Ole Schütt | Make charges OPTIONAL in write_fist_particle_coordinates() | ||
064a506 (-1132) | Ole Schütt | Conventions: Add check for passing NULL() as argument | ||
c613f8c (-1133) | Ole Schütt | Conventions: Add types to analyze_gfortran_ast.py | ||
a8d1194 (-1134) | Ole Schütt | Conventions: Reformat analyze_gfortran_ast.py | ||
f51da1b (-1135) | FAILED | correct: 3890 / 3892; wrong: 2; 17min | Frederick Stein | Prevent case that ortho is not associated |
6df1cbb (-1136) | Da Teng | Forcefield: Add table potential type TABPOT | ||
829ad49 (-1137) | Frederick Stein | Remove null pointers if they are passed as optional arguments (#2332) | ||
e4f847e (-1138) | OK | correct: 3888 / 3888; 17min | Ole Schütt | Add missing libint dependency to DC-DFT and EC tests |
26180e8 (-1139) | abussy | RI-HFX| better memory usage when printing RI-HFX | ||
8c0411e (-1140) | OK | correct: 3888 / 3888; 16min | Matthias Krack | Resort to leak check only |
5278d96 (-1141) | Matthias Krack | Resort to leak check only | ||
91e7af0 (-1142) | Fabian Belleflamme | EC| Adjust regtest and coding convention | ||
e7ab7ad (-1143) | Matthias Krack | Disable libvori and libxsmm explicitly for Darwin-aarch64 | ||
f5e83b7 (-1144) | OK | correct: 3888 / 3888; 17min | Tiziano Müller | data: add pob-rev2 basis sets and ECP (#2315) |
eb72e4c (-1145) | fbelle | EC| Variational Density-Corrected DFT (DFT) (#2322) | ||
454c284 (-1146) | Matthias Krack | Fix invalid FFTW include path | ||
4505659 (-1147) | Frederick Stein | Fix convention checker and threshold (#2324) | ||
c2dc0ed (-1148) | OK | correct: 3837 / 3837; 17min | Frederick Stein | Make pointers contiguous to fix gcc8 (#2319) |
b41f84f (-1149) | abussy | RI-HFX| minor memory usage improvement | ||
8b06a4d (-1150) | Matthias Krack | Add toolchain flag for MPICH device | ||
77a50e6 (-1151) | Frederick Stein | Fix intel compiler | ||
68e7d5f (-1152) | Ole Schütt | Toolchain: Hardcode cp2k.org in download helper | ||
d6c4295 (-1153) | Ole Schütt | Toolchain: Download all package from cp2k.org | ||
efffbaa (-1154) | Ole Schütt | Toolchain: Remove options for installing development versions | ||
8ad26fd (-1155) | Frederick Stein | Refactor the PW package (#2316) | ||
9368edd (-1156) | OK | correct: 3837 / 3837; 17min | Matthias Krack | Fix generic build for ELPA |
b7650e8 (-1157) | Matthias Krack | Enable toolchain build for target CPU with Intel | ||
5e8e3f3 (-1158) | Matthias Krack | Restrict the generation of tuned library configuration flags based on `/proc/cpuinfo` to `--target-cpu=native` | ||
1f20e2b (-1159) | Matthias Krack | Restrict the generation of tuned library configuration flags based on `/proc/cpuinfo` to `--target-cpu=native` | ||
270e00f (-1160) | Matthias Krack | Enable toolchain build for target CPU | ||
a1070fe (-1161) | OK | correct: 3837 / 3837; 20min | Matthias Krack | Update arch files |
38c8f40 (-1162) | Matthias Krack | Move -fsanitize flag | ||
e2bd27a (-1163) | OK | correct: 3837 / 3837; 19min | Matthias Krack | Update arch file for leak check |
848fd4f (-1164) | OK | correct: 3837 / 3837; 18min | Matthias Krack | Fix syntax error |
2616d1f (-1165) | OK | correct: 3837 / 3837; 19min | Ole Schütt | Dashboard: Add address sanitizer test |
df0696d (-1166) | Ole Schütt | Make address sanitizer happy | ||
faca744 (-1167) | Ole Schütt | Docker: Add address sanitizer test | ||
99df2e6 (-1168) | Matthias Krack | Update arch file | ||
a07564e (-1169) | Matthias Krack | Switch to latest cmake release 3.24.2 | ||
78096bc (-1170) | OK | correct: 3837 / 3837; 16min | Matthias Krack | Switch to latest OpenMPI release 4.1.4 |
2a8b4f8 (-1171) | Matthias Krack | Switch to latest GNU compiler release 12.2.0 | ||
b3da734 (-1172) | OK | correct: 3837 / 3837; 16min | Frederick Stein | Refactor accessing components of the matrix struct |
556e6c8 (-1173) | Frederick Stein | Further refactoring of the fm package (#2294) | ||
fb438e6 (-1174) | OK | correct: 3837 / 3837; 16min | Matthias Krack | Make exponent integer and add more validity checks |
948733f (-1175) | OK | correct: 3837 / 3837; 16min | abussy | RI-HFX| Added PRINT section for density and RI integrals |
6aa78c0 (-1176) | Matthias Krack | Reduce runtime for performance tests | ||
4373476 (-1177) | OK | correct: 3837 / 3837; 17min | Matthias Krack | Update dashboard (CRAY performance tests) |
cd30829 (-1178) | OK | correct: 3837 / 3837; 16min | Matthias Krack | Retire Intel 22.1 regression tester |
1ca6ba6 (-1179) | OK | correct: 3837 / 3837; 16min | Dr. Mathieu Taillefumier | Add extra check for mutually exclude giving U (or J) and U_MINUS_J parameters |
378308f (-1180) | Dr. Mathieu Taillefumier | Remove unnecessary check | ||
821529d (-1181) | Dr. Mathieu Taillefumier | Minor changes | ||
80f9abb (-1182) | Dr. Mathieu Taillefumier | Remove __SIRIUS conditional code | ||
86aeba6 (-1183) | Dr. Mathieu Taillefumier | Enable sirius support of dft+U | ||
e711b3a (-1184) | Ole Schütt | Docker: Fix and update Intel oneAPI test | ||
561bb86 (-1185) | Matthias Krack | Add Wigner 3-j symbols | ||
d529ce5 (-1186) | OK | correct: 3837 / 3837; 16min | abussy | Updated Eiger arch file |
60e7897 (-1187) | Ole Schütt | Remove unnecessary critical regions to help ifx compiler | ||
70ce0ff (-1188) | Juerg Hutter | xTB short range Coulomb: use special neighbor list (#2287) | ||
fd7edf4 (-1189) | Ole Schütt | DBM: Add HIP support to standalone Makefile | ||
abf5dcc (-1190) | OK | correct: 3837 / 3837; 17min | Frederick Stein | Fix convention checks |
49635b3 (-1191) | OK | correct: 3837 / 3837; 16min | Matthias Krack | Update arch files (COSMA v2.6.1 -> v2.6.2) |
bd915bf (-1192) | Frederick Stein | Add interface to COSMA's pzgemm (#2283) | ||
a629d24 (-1193) | OK | correct: 3837 / 3837; 16min | Frederick Stein | Bump COSMA to version 2.6.2 |
4ddb46c (-1194) | OK | correct: 3837 / 3837; 16min | Ole Schütt | Fix conventions suppression for cp_fm_gemm |
594a1fd (-1195) | Frederick Stein | Fix intent of POINTER | ||
b201fcf (-1196) | OK | correct: 3837 / 3837; 16min | Frederick Stein | Add switch for local DGEMM calls (#2279) |
240b584 (-1197) | OK | correct: 3837 / 3837; 16min | Frederick Stein | Removal of never used parameter and process maps (#2278) |
d348ce2 (-1198) | OK | correct: 3837 / 3837; 16min | Frederick Stein | Refactoring of the fm module (#2277) |
bee770e (-1199) | Frederick Stein | Reduce communication of degenerate part of MP2 (#2276) | ||
67eb5b1 (-1200) | OK | correct: 3837 / 3837; 17min | abussy | Low-scaling post-HF| fix small bug with sparsity pattern of density matrices |
6ab37bb (-1201) | OK | correct: 3837 / 3837; 16min | Frederick Stein | Fix thresholds |
d56aa67 (-1202) | OK | correct: 3837 / 3837; 16min | Frederick Stein | Add RPA gradients (#2271) |
762a309 (-1203) | Juerg Hutter | xTB and sTDA cutoff for short range Coulomb term (#2273) | ||
eb97e8d (-1204) | Taillefumier Mathieu | SIRIUS: Add support for libvdwxc | ||
6a17118 (-1205) | Ole Schütt | Adjust thresholds in tests/QS/regtest-gapw-4 | ||
98100e4 (-1206) | OK | correct: 3846 / 3846; 16min | Matthias Krack | Fix folder name |
78e4212 (-1207) | OK | correct: 3846 / 3846; 16min | abussy | Store derivative 3c tensors in compressed format |
332c91b (-1208) | Juerg Hutter | Input for nproc<=4 consistent (#2266) | ||
7ff32b6 (-1209) | Ole Schütt | Toolchain: Switch to official spglib repro | ||
bccce06 (-1210) | Juerg Hutter | Raman Intensities for harmonic vib. analysis (Beliz) (#2263) | ||
f35f786 (-1211) | Matthias Krack | Update arch files | ||
350aa13 (-1212) | OK | correct: 3845 / 3845; 16min | Ole Schütt | Adjust NUM_FV_STATES in He-full-potential.inp |
5fccb25 (-1213) | Ole Schütt | Input: Add check against empty enum labels | ||
ded91ae (-1214) | Ole Schütt | Toolchain: Upgrade to SIRIUS 7.3.2 | ||
974e9e8 (-1215) | Jannik Buhr | fix typo in docstring | ||
6510372 (-1216) | OK | correct: 3845 / 3845; 16min | Ole Schütt | Remove pre-commit-config.yaml, use 'make pretty' instead |
c3da73e (-1217) | Ole Schütt | DBM: Touchup find_best_nrow_shards and tests | ||
f8fdf65 (-1218) | OK | correct: 3845 / 3845; 16min | alazzaro | Include Mi250 GPU |
f96081f (-1219) | Alfio Lazzaro | Add Mi250 GPU support (#2255) | ||
d96d251 (-1220) | OK | correct: 3845 / 3845; 16min | Ole Schütt | DBM: Change hash function to Cantor pairing |
e50bdd6 (-1221) | Ole Schütt | DBM: Add checksum validation to miniapp | ||
245edd6 (-1222) | Ole Schütt | DBM: Switch to 2D sharding for better OpenMP data locality | ||
d084757 (-1223) | Matthias Krack | Add abort message | ||
da366e2 (-1224) | OK | correct: 3845 / 3845; 16min | Matthias Krack | Adjust tolerance |
8bb6afe (-1225) | OK | correct: 3845 / 3845; 16min | Ole Schütt | DBM: Add extra brackets to make icc happy |
260e8c7 (-1226) | Ole Schütt | DBM: Re-add lost 4x4x4 benchmark | ||
2174242 (-1227) | OK | correct: 3845 / 3845; 16min | Matthias Krack | Fix INTENT attribute |
58f0607 (-1228) | OK | correct: 3845 / 3845; 16min | Frederick Stein | Specialize calculate_wavefunction to a single gaussian (#2247) |
a525afc (-1229) | Matthias Krack | Add test for Intel/MKL 22.2 (2021.6.0) | ||
5127a7d (-1230) | OK | correct: 3845 / 3845; 16min | Matthias Krack | Fix INTENT attribute |
615aca1 (-1231) | Ole Schütt | DBM: Add contraction-like benchmarks to miniapp | ||
1b908eb (-1232) | Ole Schütt | DBM: OpenMP parallelize dbm_comm_iterator_start | ||
2a939a6 (-1233) | Ole Schütt | DBM: OpenMP parallelize compute_rows_max_eps | ||
fd86e66 (-1234) | Ole Schütt | DBM: Fix compilation with GCC 7 | ||
9a2d883 (-1235) | OK | correct: 3845 / 3845; 16min | Hans Pabst | DBM/benchmark: minor enhancements (#2242) |
52ce71a (-1236) | OK | correct: 3845 / 3845; 16min | Matthias Krack | Update arch file |
8e1155f (-1237) | OK | correct: 3845 / 3845; 16min | Matthias Krack | Align printout of the atomic coordinates |
ab6471d (-1238) | OK | correct: 3845 / 3845; 16min | Matthias Krack | Revise and tag MOLSYM printout |
11eb9ba (-1239) | OK | correct: 3845 / 3845; 16min | Matthias Krack | Adjust tolerances |
e985c5b (-1240) | Matthias Krack | Update arch files | ||
726aecf (-1241) | Matthias Krack | OpenBLAS 0.3.20 -> 0.3.21 | ||
dbc548b (-1242) | Matthias Krack | Write proper error message | ||
14402e6 (-1243) | OK | correct: 3845 / 3845; 16min | Ole Schütt | DBM: Towards better OpenMP of dbm_multiply |
2042d17 (-1244) | Ole Schütt | DBM: Store packed blocks with summmation/free indices | ||
cf3e9ff (-1245) | Ole Schütt | DBM: Update readme | ||
bb2d63e (-1246) | Ole Schütt | DBM: Fix print stats in miniapp | ||
0b39f67 (-1247) | Ole Schütt | DBM: Remove norm caching to simplify code | ||
5e6bfb3 (-1248) | OK | correct: 3845 / 3845; 16min | Jan Wilhelm | refactoring GW/RPA k-point code (#2231) |
4528110 (-1249) | OK | correct: 3845 / 3845; 16min | Juerg Hutter | Vibrational analysis: refactoring, prepare for Raman intensities (#2230) |
eb8545b (-1250) | Jan Wilhelm | automatically extrapolate k-point mesh size for periodic GW calculations (#2229) | ||
ec9b4a4 (-1251) | OK | correct: 3845 / 3845; 16min | abussy | Fix threshold |
840caac (-1252) | abussy | XAS_TDP| Allow the dumping of an excited state AMEW into a restart file | ||
4a74572 (-1253) | abussy | RPA| limit time spent for low-scaling regtests | ||
6e29d70 (-1254) | OK | correct: 3845 / 3845; 16min | Matthias Krack | Fix build with shared libs |
277760f (-1255) | OK | correct: 3845 / 3845; 16min | Matthias Krack | Add periodicity cell printout |
2de0518 (-1256) | OK | correct: 3845 / 3845; 16min | Matthias Krack | Update arch files (COSMA 2.6.1) |
7a80486 (-1257) | Frederick Stein | Bump COSMA to version 2.6.1 (#2217) | ||
a713c85 (-1258) | OK | correct: 3845 / 3845; 16min | abussy | RI-RPA| Allow for XC correction in ADMM RI-RPA |
dbdf36f (-1259) | OK | correct: 3842 / 3842; 16min | Frederick Stein | Adjust threshold (#2214) |
1f5c341 (-1260) | OK | correct: 3842 / 3842; 16min | Frederick Stein | Fix threshold (#2213) |
b6e5f42 (-1261) | Frederick Stein | Accelerate new SOS-MP2-gradient regtests (#2212) | ||
58535af (-1262) | OK | correct: 3842 / 3842; 16min | Frederick Stein | Fix dashboard (#2210) |
35eee55 (-1263) | FAILED | correct: 3836 / 3842; wrong: 6; 16min | Frederick Stein | Implement SOS-MP2 Gradients (#2208) |
3150b46 (-1264) | OK | correct: 3837 / 3837; 16min | Juerg Hutter | Adjust regtest (#2206) |
04d8384 (-1265) | OK | correct: 3837 / 3837; 17min | Matthias Krack | Update arch files (COSMA 2.6.0) |
00065fb (-1266) | OK | correct: 3837 / 3837; 16min | Juerg Hutter | Optionally switch off ADMM XC correction in TDDFPT kernel (#2205) |
83879e1 (-1267) | OK | correct: 3832 / 3832; 16min | Ole Schütt | precommit: Add type annotations to precommit.py |
8c9193c (-1268) | Ole Schütt | precommit: Ignore .log files | ||
48dc2d0 (-1269) | Frederick Stein | Bump COSMA to version 2.6.0 (#2198) | ||
866bbfb (-1270) | OK | correct: 3832 / 3832; 16min | Juerg Hutter | TDDFT/Linear Response : Add GAPW/GAPW_XC and ADMM/GAPW options (#2200) |
c2e3623 (-1271) | abussy | Adapt regtest threshold | ||
5bb27df (-1272) | OK | correct: 3807 / 3807; 16min | Ole Schütt | Restore version number for development branch |
30cb227 (-1273) | abussy | RI_HFX| fix RI_FLAVOR test with smearing | ||
bc645f8 (-1274) | abussy | Refactoring of the ADMM environment | ||
b9f877a (-1275) | OK | correct: 3807 / 3807; 16min | abussy | Stop the user from using non-implemented TDDFT kernels |
278eed1 (-1276) | OK | correct: 3807 / 3807; 16min | Juerg Hutter | def2 based MOLOPT all electron/small core pp basis sets for PBE (#2193) |
0eed7cc (-1277) | OK | correct: 3807 / 3807; 16min | abussy | better copies |
8ed2d75 (-1278) | OK | correct: 3807 / 3807; 16min | Ole Schütt | Manual: Add 2022.1 release |
efaae6c (-1279) | OK | correct: 3807 / 3807; 16min | Matthias Krack | Update arch files |
2caeb6f (-1280) | OK | correct: 3807 / 3807; 16min | Ole Schütt | DBM: Fix array bounds of per_thread_counters |
ba9089a (-1281) | Frederick Stein | Fix 2nd order GAPW properties (#2189) | ||
f1821e6 (-1282) | OK | correct: 3807 / 3807; 16min | Ole Schütt | Remove version number from development branch |
20fe009 (-1283) | OK | correct: 3807 / 3807; 16min | abussy | Optionally print peak memory usage after each MD/Opt step |
df9cb2e (-1284) | OK | correct: 3807 / 3807; 16min | Alfio Lazzaro | Update DBCSR to v2.3.0 |
f72f471 (-1285) | OK | correct: 3807 / 3807; 16min | Matthias Krack | Add QS/regtest-gapw_xc to keepalive blacklist |
ef048ce (-1286) | Matthias Krack | Add requirement libint for regtest-tddfpt | ||
35df5c5 (-1287) | Juerg Hutter | Add missing electron count to I-q26 and At-q26 potentials (#2182) | ||
f515968 (-1288) | OK | correct: 3807 / 3807; 16min | Juerg Hutter | GAPW/GAPW_XC regtest margin and code conventions (#2181) |
30093aa (-1289) | FAILED | correct: 3803 / 3807; wrong: 4; 16min | Ole Schütt | DBM: Speedup GPU kernel for tall and skinny blocks |
b1c14e6 (-1290) | FAILED | correct: 3803 / 3807; wrong: 4; 16min | Juerg Hutter | GAPW/GPAW_XC (#2178) |
cc2b7bf (-1291) | OK | correct: 3767 / 3767; 15min | Matthias Krack | Remove obsolete auxiliary math routines |
8cd0e9d (-1292) | Matthias Krack | Check vector length | ||
8e1146a (-1293) | Matthias Krack | Initialize energy components | ||
fb5b8f2 (-1294) | OK | correct: 3767 / 3767; 15min | Matthias Krack | Print input selection for PERIODIC_EFIELD in output |
32ccd55 (-1295) | OK | correct: 3767 / 3767; 15min | Ole Schütt | Fix name collision due to dbm_tests |
80ba986 (-1296) | Ole Schuett | DBM: Call MPI_Dims_create in dbm_miniapp | ||
b8ba7d1 (-1297) | Ole Schuett | DBM: Fix missing hashtable fields in dbm_copy | ||
220241f (-1298) | Ole Schütt | DBM: Add LIBTEST for dbm_multiply | ||
db61127 (-1299) | OK | correct: 3761 / 3761; 16min | Matthias Krack | Update arch files |
0d952f3 (-1300) | Matthias Krack | libvori 220607 -> 220621 | ||
4346551 (-1301) | OK | correct: 3761 / 3761; 16min | Martin Brehm | Voronoi Update |
2a94081 (-1302) | OK | correct: 3761 / 3761; 17min | Matthias Krack | Read cell parameters from REFTRAJ file generated with dumpdcd |
74a3d43 (-1303) | Matthias Krack | Fix typos | ||
dd075f9 (-1304) | Matthias Krack | Write comment line compliant with REFTRAJ format | ||
86abca1 (-1305) | OK | correct: 3761 / 3761; 17min | Ole Schütt | DBM: Make CUDA kernel slightly less naive |
3b3e914 (-1306) | Ole Schütt | DBM: Fix printf of int64_t | ||
9e83e04 (-1307) | OK | correct: 3761 / 3761; 15min | Ole Schütt | DBM: Reduce hash table collisions |
80b61f0 (-1308) | Ole Schütt | DBM: Over-allocate GPU buffers | ||
642ca35 (-1309) | Ole Schütt | DBM: Transpose blocks to favor outer-product style multiplication | ||
beca748 (-1310) | Ole Schütt | DBM: Turn miniapp into useful benchmark | ||
982fd8e (-1311) | Ole Schütt | DBM: Add statistics about block multiplications | ||
0dcb854 (-1312) | OK | correct: 3761 / 3761; 15min | Matthias Krack | Update arch file |
da6a0b7 (-1313) | OK | correct: 3761 / 3761; 16min | abussy | RPA| low-scaling: change in batching strategy |
7794d63 (-1314) | OK | correct: 3761 / 3761; 16min | Sergey Chulkov | Fix missing MPI collectives in k-points DOS routine. Add NDIGITS keyword to control DOS precision |
2b8d33e (-1315) | Alfio Lazzaro | Protect again empty blocks | ||
0ec9408 (-1316) | OK | correct: 3761 / 3761; 15min | Alfio Lazzaro | Update DBCSR |
67345dd (-1317) | Alfio Lazzaro | Pretty | ||
c44b370 (-1318) | Alfio Lazzaro | Use dgemm instead of intrinsics | ||
316fbd5 (-1319) | Alfio Lazzaro | Remove Experimental HIP | ||
063141d (-1320) | Matthias Krack | libvori 210412 -> 220607 | ||
afe23c7 (-1321) | Harald Forbert | fix memory leak in new localization | ||
2b3941e (-1322) | OK | correct: 3761 / 3761; 15min | Holly Judge | Add get_cell and get_qmmm_cell to libcp2k |
6c59600 (-1323) | Ole Schütt | Speedup NEWTON-X regtests | ||
2a93ef0 (-1324) | Harald Forbert | fix conventions | ||
9b7da12 (-1325) | OK | correct: 3761 / 3761; 17min | abussy | RPA| small i/o changes |
8f7e570 (-1326) | Matthias Krack | Preserve suppression of keepalive mode after split of test directories | ||
278fffb (-1327) | hforbert | Locpowf (#2154) | ||
aaa3bad (-1328) | Matthias Krack | Adjust format for aligned printout | ||
835e49a (-1329) | Frederick Stein | Add accidentally fully removed test directory (#2152) | ||
103e470 (-1330) | Matthias Krack | Define missing keyword (#2150) | ||
c95bc90 (-1331) | Ole Schütt | Shell: Extend input buffer to 1024 characters | ||
745c77d (-1332) | Hans Pabst | ocl: removed installation warning about OpenCL backend (#2148) | ||
9bef181 (-1333) | OK | correct: 3749 / 3749; 16min | Frederick Stein | Split test directory (#2147) |
c0d14fd (-1334) | Frederick Stein | WFC: Some refactorings (#2143) | ||
0246766 (-1335) | OK | correct: 3771 / 3771; 17min | Jan Wilhelm | 4-center Hartree-Fock and ADMM for exchange self-energy in GW+kpoints |
a1b2a5c (-1336) | Anna Hehn | Printout for INITCOND for NEWTONX | ||
bcc0575 (-1337) | OK | correct: 3768 / 3768; 16min | Ole Schuett | Docker: Fix Error message on i-pi test |
cde3636 (-1338) | Ole Schuett | Docker: Fix revision on coverage test | ||
0893e75 (-1339) | OK | correct: 3768 / 3768; 15min | abussy | RPA| Low-scaling gradients |
dfd5341 (-1340) | OK | correct: 3751 / 3751; 15min | Frederick Stein | MP2: Add more solvers (#2142) |
cea7bbc (-1341) | OK | correct: 3745 / 3745; 17min | Matthias Krack | Use optional argument only if present |
f72b3b9 (-1342) | Matthias Krack | Replace CPASSERT by CPABORT | ||
96161d2 (-1343) | Matthias Krack | Fix garbage print | ||
1b05dea (-1344) | Alfio Lazzaro | Remove RMA tests | ||
54a8466 (-1345) | Alfio Lazzaro | Enable RMA tests for any number of ranks (#2129) | ||
e1ebf74 (-1346) | OK | correct: 3731 / 3731; 16min | Pibemanden | Added Mulliken and Hirshfeld charges to the results framework |
433c71f (-1347) | Frederick Stein | MP2: Improve communication and memory management (#2137) | ||
45b7174 (-1348) | OK | correct: 3731 / 3731; 16min | Jan Wilhelm | only sum over neighbor cells if periodic boundary conditions are (#2136) |
c5bc1da (-1349) | OK | correct: 3730 / 3730; 16min | Ole Schütt | DBT: Fix array bounds in dbt_reshape |
9cdd11d (-1350) | OK | correct: 3730 / 3730; 16min | Ole Schütt | DBT: Rewrite dbt_reshape for OpenMP |
3c62357 (-1351) | Ole Schütt | Fix OpenMP of dbt_reserve_blocks calls | ||
cf49497 (-1352) | Ole Schütt | Docker: Touch up caching | ||
403de91 (-1353) | Ole Schütt | Toolchain: Ignore Intel compiler warning #279 | ||
fedce27 (-1354) | OK | correct: 3730 / 3730; 17min | Ole Schütt | Add OpenMP to most of the tensor code |
88f495e (-1355) | Ole Schuett | Replace clock_gettime() with omp_get_wtime() | ||
3d29584 (-1356) | OK | correct: 3730 / 3730; 15min | Matthias Krack | Add serial arch file for Darwin arm64 (Apple M1) |
2b4c62a (-1357) | OK | correct: 3730 / 3730; 16min | Matthias Krack | LIBXC 5.2.2 -> 5.2.3 |
9c6eb67 (-1358) | OK | correct: 3730 / 3730; 15min | Ole Schütt | Docker: Fix PostgreSQL install for AiiDA test |
9ec910f (-1359) | Ole Schütt | Docker: Switch Gromacs branch master -> main | ||
12340c4 (-1360) | Ole Schütt | Toolchain: Use append_path with MPICH for compatibility with Shifter | ||
699554e (-1361) | OK | correct: 3730 / 3730; 15min | chrisahart | CDFT: Fix uninitialized variables dr_pw and origin |
4bf0fc6 (-1362) | Matthias Krack | Do not generate arch files if requested | ||
a35688f (-1363) | Matthias Krack | Adaptations for Darwin | ||
e368cf3 (-1364) | Juerg Hutter | OPTBAS: use cimpatible fm_struct (#2115) | ||
d19b00a (-1365) | OK | correct: 3730 / 3730; 15min | chrisahart | CDFT forces based on Hirshfeld partitioning of the electron density (#2111) |
6fcab5a (-1366) | OK | correct: 3728 / 3728; 17min | Matthias Krack | Update arch files |
5e7252e (-1367) | OK | correct: 3728 / 3728; 17min | Ole Schütt | Docker: Set unlimited stack size only for Intel compiler |
8879fa2 (-1368) | Ole Schütt | Fix conventions | ||
406ed2e (-1369) | Ole Schütt | Docker: Fix libmpi check | ||
4db2fe8 (-1370) | Ole Schütt | Adjust tolerance of H2O_pao_exp_cluster_MD.inp | ||
c9ac585 (-1371) | OK | correct: 3728 / 3728; 17min | Matthias Krack | SpFFT 1.0.5 -> 1.0.6 |
b4c08d0 (-1372) | Matthias Krack | SpLA 1.5.3 -> 1.5.4 | ||
bcfc1c8 (-1373) | OK | correct: 3728 / 3728; 16min | Ole Schütt | Docker: Add script for building Docker Hub images |
7cc9bee (-1374) | Ole Schütt | Toolchain: Link MPI dynamically | ||
895ec07 (-1375) | Ole Schütt | precommit: Upgrade to Ubuntu 22.04 | ||
fd9656a (-1376) | Ole Schütt | Docker: Upgrade to Ubuntu 22.04 | ||
2f521c8 (-1377) | Matthias Krack | Adjust tolerances | ||
5c7db59 (-1378) | Matthias Krack | GCC 11.2 -> 12.1 | ||
13fcfd8 (-1379) | OK | correct: 3728 / 3728; 15min | Juerg Hutter | Optbas bug fix (#2105) |
cdf7183 (-1380) | OK | correct: 3726 / 3726; 17min | Ole Schütt | Dashboard: Add test for Intel oneAPI |
7b909a0 (-1381) | Ole Schütt | Docker: Add test for Intel oneAPI | ||
ccdbba7 (-1382) | Ole Schütt | regtesting: Add --skipdir option to do_regtest.py | ||
b4c4f02 (-1383) | OK | correct: 3726 / 3726; 15min | Juerg Hutter | OptBas fix work matrix blacs context (#2102) |
c9160ba (-1384) | OK | correct: 3725 / 3725; 15min | abussy | Laplace MP2| Small bug fix with stress tensor + refactoring |
4eb5f9a (-1385) | OK | correct: 3725 / 3725; 17min | Matthias Krack | Adjust tolerance |
493e0c1 (-1386) | OK | correct: 3725 / 3725; 16min | Taillefumier Mathieu | MP2: Release SPLA memory and always use generic integrate/collocate for distributed grids |
532c618 (-1387) | OK | correct: 3725 / 3725; 15min | Ole Schütt | Docker: Re-enable keepalive mode for GPU regtest |
cbe38c2 (-1388) | Alfio Lazzaro | Update DBCSR to v2.3.0-rc1 | ||
701e9bc (-1389) | OK | correct: 3725 / 3725; 19min | Frederick Stein | Fix passed bounds (#2094) |
4e8ae07 (-1390) | OK | correct: 3725 / 3725; 15min | Juerg Hutter | Remove unused code in xTB response force (#2092) |
f369a0f (-1391) | OK | correct: 3725 / 3725; 15min | Matthias Krack | Add unit option |
f709b9e (-1392) | Matthias Krack | Update description | ||
d806034 (-1393) | OK | correct: 3725 / 3725; 17min | Frederick Stein | Fix MP2 gradients with different block sizes (#2089) |
2d15f91 (-1394) | OK | correct: 3724 / 3724; 17min | Frederick Stein | Cleanup offload_gemm (#2086) |
2fc723e (-1395) | Ole Schütt | Fix conventions | ||
57db85b (-1396) | Ole Schütt | Fix HIP on CUDA build | ||
9eaad38 (-1397) | OK | correct: 3724 / 3724; 15min | Ole Schütt | Docker: Use system gcc except for test_openmpi-psmp |
2d8b2ec (-1398) | OK | correct: 3724 / 3724; 15min | Matthias Krack | Remove arch file |
2a62c94 (-1399) | Ole Schütt | Docker: Add workaround for HIP installer | ||
a166711 (-1400) | Ole Schütt | Toolchain: Fix caching in install_elpa.sh | ||
452edd3 (-1401) | Ole Schütt | PW: Fix filename of gpu kernels | ||
6872f7d (-1402) | Ole Schütt | Build CUDA and HIP with -Wall -Wextra -Werror | ||
04bdf03 (-1403) | OK | correct: 3724 / 3724; 17min | zc62 | Correct the description of `whittaker_c0a` (#2078) |
7c0d5bc (-1404) | OK | correct: 3724 / 3724; 15min | abussy | SOS-MP2| Small bug fix + performance opt |
85288d7 (-1405) | OK | correct: 3724 / 3724; 16min | Hans Pabst | Updated section about OpenCL Devices (#2075) |
f37954c (-1406) | OK | correct: 3724 / 3724; 16min | Jan Wilhelm | k-points for the GW self-energy (#2073) |
f7c1f9c (-1407) | OK | correct: 3723 / 3723; 15min | Hans Pabst | Generate ARCH-files with OpenCL enabled (#2065) |
7d56303 (-1408) | OK | correct: 3723 / 3723; 15min | abussy | TDDFPT| fix HFX energy and forces |
a7bcd4e (-1409) | OK | correct: 3723 / 3723; 15min | Juerg Hutter | Basis optimization refactoring (#2071) |
6f2c231 (-1410) | FAILED | correct: 3723 / 3724; failed: 1; 21min | Matthias Krack | Update arch files: PLUMED 2.7.2 -> 2.8.0 |
c97a8d2 (-1411) | Ole Schütt | Toolchain: Upgrade to Plumed 2.8.0 | ||
b5e7ecb (-1412) | Ole Schütt | Stabilize Fist/regtest-plumed2/water.inp | ||
e97efa5 (-1413) | FAILED | correct: 3723 / 3724; failed: 1; 22min | Juerg Hutter | Refactoring of basis set optimization code (#2068) |
42d4634 (-1414) | Hans Pabst | c11 vs gnu11 drops certain definitions (CLOCK_REALTIME) and function prototypes (#2066) | ||
a1dac8c (-1415) | Ole Schütt | Docker: Enable test_cp2k_dcd.py in ASE | ||
b91a412 (-1416) | Hans Pabst | Related to #2055: omit include path which can cause wrong MPI.mod with GNU Fortran (#2064) | ||
cc2ee1b (-1417) | OK | correct: 3724 / 3724; 15min | abussy | Fix MP2 io |
1cf8ef6 (-1418) | OK | correct: 3724 / 3724; 16min | Hans Pabst | toolchain: support Intel MPI with GNU Compiler Collection (#2055) |
baec815 (-1419) | OK | correct: 3724 / 3724; 15min | Hans Pabst | Fixed directory path (#2052) |
62bb9b2 (-1420) | OK | correct: 3724 / 3724; 17min | Matthias Krack | Select legacy device |
44630b5 (-1421) | Matthias Krack | Toolchain: MPICH 3.3.2 -> 3.4.3 | ||
9d664f5 (-1422) | OK | correct: 3724 / 3724; 16min | Ole Schütt | Remove support for libsmm as it was superseded by libxsmm |
2121b17 (-1423) | Ole Schütt | Toolchain: Remove deprecated libxsmm_generator (thanks zc62) | ||
3f9ddcb (-1424) | Ole Schütt | Toolchain: Fix typo in install_elpa.sh (thanks zc62) | ||
0c53677 (-1425) | Ole Schütt | Conventions: Suppress false warnings about uninitialized usage | ||
ace8820 (-1426) | Ole Schütt | Adjust tolerances of H2O-meta-combine.inp, CH_grad_admm_none.inp, and N2_t14.inp | ||
aa9c8d9 (-1427) | OK | correct: 3724 / 3724; 16min | Frederick Stein | Fix threshold (#2042) |
a8f3eab (-1428) | OK | correct: 3724 / 3724; 39min | abussy | RI_HFX| correct small bug in batched contraction |
932cbd0 (-1429) | Frederick Stein | Fix coding conventions (#2040) | ||
719a107 (-1430) | Ole Schütt | Dashboard: Add test for generic toolchain | ||
8e162c4 (-1431) | Ole Schütt | Docker: Add generic test and prod files | ||
8579f4e (-1432) | Frederick Stein | Remove unnecessary MARK_USED macros (#2038) | ||
c73f66f (-1433) | Frederick Stein | Add stress tensor terms with 2nd order Laplace functionals (#2037) | ||
721f5f9 (-1434) | abussy | Implementation of low-scaling SOS-Laplace MP2 forces | ||
02040bf (-1435) | Frederick Stein | Fix thresholds (#2036) | ||
d14dce1 (-1436) | OK | correct: 3716 / 3716; 39min | Hans Pabst | DBM: improved miniapp makefile (#2035) |
d38e67f (-1437) | Hans Pabst | Prettify (#2034) | ||
1336b54 (-1438) | OK | correct: 3716 / 3716; 39min | Matthias Krack | Fix work array size |
94f77d7 (-1439) | Ole Schütt | Offload: Move includes to fix __OFFLOAD | ||
ab3d7a3 (-1440) | Frederick Stein | Add wb97x2 (Anna Hehn) (#2030) | ||
c1a0131 (-1441) | Alfio Lazzaro | Update DBCSR v2.3.0-rc0 (#2011) | ||
956b57e (-1442) | OK | correct: 3714 / 3714; 39min | Ole Schütt | ARCH: Migrate CRAY-XC50-gnu.psmp to -D__OFFLOAD_CUDA |
0384af6 (-1443) | Ole Schütt | Migrate to centralized __OFFLOAD_CUDA/HIP flags | ||
f81289a (-1444) | dependabot[bot] | Bump minimist from 1.2.5 to 1.2.6 in /tools/precommit | ||
bfa5be9 (-1445) | Matthias Krack | Do not use PW_CUDA | ||
479c46c (-1446) | OK | correct: 3714 / 3714; 39min | Ole Schütt | Toolchain: Stop linking libgslcblas |
ddacd51 (-1447) | Matthias Krack | Drop libgslcblas | ||
32b7924 (-1448) | Matthias Krack | Update link order (#1826) | ||
ae9f668 (-1449) | OK | correct: 3714 / 3714; 39min | Matthias Krack | OpenBLAS 0.3.19 -> 0.3.20 |
9f6ed41 (-1450) | OK | correct: 3714 / 3714; 39min | Harald Forbert | fix intent in dgemm offloading |
9901c36 (-1451) | OK | correct: 3714 / 3714; 41min | abussy | RI_HFX| fix stress tensor bug |
349cba1 (-1452) | OK | correct: 3714 / 3714; 39min | Hans Pabst | Offload: account for OpenCL (#2016) |
2efd1c6 (-1453) | Ole Schütt | grid: Make GPU backend also available for HIP | ||
a8ecf2a (-1454) | Ole Schütt | grid: Migrate GPU backend to offload_runtime.h | ||
bd97964 (-1455) | OK | correct: 3714 / 3714; 39min | Ole Schütt | Makefile: Use .cu extension also for HIP kernels |
dc175cd (-1456) | Ole Schütt | Dashboard: Fix host of hip-rocm-build test | ||
ea5bbbc (-1457) | Ole Schütt | Dashboard: Add HIP ROCm build test | ||
4cf822d (-1458) | Ole Schütt | Docker: Add build test for HIP-ROCm | ||
3280015 (-1459) | OK | correct: 3714 / 3714; 39min | Hans Pabst | dbcsr-acc: allow unknown gpu (#2012) |
86ecd84 (-1460) | OK | correct: 3714 / 3714; 40min | Hans Pabst | dbcsr-acc: revised build_dbcsr (#2010) |
75771c7 (-1461) | OK | correct: 3714 / 3714; 38min | Juerg Hutter | CP2K_FLAGS output regularized (#2009) |
0ecbbe5 (-1462) | OK | correct: 3714 / 3714; 38min | Ole Schütt | DBM: Fix resizing logic for device buffers |
820d80c (-1463) | OK | correct: 3714 / 3714; 38min | abussy | RI_HFX| much better sparsity management in RHO flavor forces |
8eb97d5 (-1464) | Hans Pabst | dbm: minor correction related to miniapp (#2004) | ||
0178be2 (-1465) | Frederick Stein | Refactor xc package (#2003) | ||
074125a (-1466) | OK | correct: 3714 / 3714; 38min | Matthias Krack | Update arch file (use cuda) |
003e52f (-1467) | Ole Schütt | PW: Avoid confusing make with empty pw_gpu module | ||
ff401dc (-1468) | Ole Schütt | Motion: Simplify NPT_IA ensemble | ||
a564af0 (-1469) | Clabaut Paul | Motion: Barostat npt for frozen atoms in absolute coordinate | ||
b084517 (-1470) | OK | correct: 3713 / 3713; 37min | Ole Schütt | DBM: Fix CUDA performance regression |
8525f18 (-1471) | Mert-csrg | Update input_cp2k_qmmm.F | ||
a400cd2 (-1472) | OK | correct: 3713 / 3713; 37min | Ole Schütt | TDDFT: Fix single precision float |
4cbb324 (-1473) | Ole Schütt | DBM: Add HIP backend | ||
85bb107 (-1474) | Ole Schütt | DBM: Migrate to offload_runtime.h | ||
05cf8f2 (-1475) | Ole Schütt | Offload: Rename offload_set_device -> offload_activate_chosen_device | ||
6a44e63 (-1476) | Ole Schütt | Offload: Rename offload_operations.h offload_runtime.h | ||
37ad26f (-1477) | OK | correct: 3713 / 3713; 40min | Ole Schütt | Toolchain: Disable DBCSR_ACC for HIP/ROCm |
66eea6d (-1478) | Ole Schütt | Fix HIP/ROCm compilation some more | ||
e563fa0 (-1479) | Taillefumier Mathieu | compilation fixes (#1987) | ||
cc8ca8c (-1480) | OK | correct: 3713 / 3713; 39min | Ole Schütt | Docker: Postpone hip/rocm regtests until container execution |
391b09e (-1481) | Ole Schütt | Docker: Remove libvori from i386 test | ||
74473a6 (-1482) | Ole Schütt | Docker: User build context for precommit test | ||
e861a83 (-1483) | Ole Schütt | Docker: Move install dir to /opt/cp2k | ||
3c36206 (-1484) | Matthias Krack | Recover LIBS lines | ||
2a6a959 (-1485) | Juerg Hutter | TDDFT: enable state following using transition charge finger print (#1991) | ||
03d3595 (-1486) | Matthias Krack | Fix link order | ||
df37791 (-1487) | Matthias Krack | Update arch files for regression testing | ||
9977bfd (-1488) | OK | correct: 3712 / 3712; 38min | Ole Schütt | Offload: Add offload_fft.h and migrate pw/gpu |
9e2127c (-1489) | Ole Schütt | Offload: Simplify offload_operations.h | ||
4444c6a (-1490) | Ole Schütt | Makefile: Extend file naming convention to include HIP | ||
f45c38a (-1491) | OK | correct: 3712 / 3712; 38min | Hans Pabst | DBCSR: generate dependency depending on GPUVER (#1986) |
76175a8 (-1492) | OK | correct: 3712 / 3712; 39min | Ole Schütt | DBM: Implement retain_sparsity for dbm_multiply |
95ff93a (-1493) | OK | correct: 3712 / 3712; 40min | Taillefumier Mathieu | Use SPLA for offloading dgemm on GPUs in the mp2 module |
f24ffc5 (-1494) | Juerg Hutter | Output dipole method for TDDFT (#1981) | ||
e47857c (-1495) | OK | correct: 3712 / 3712; 38min | Frederick Stein | Fix dashboard (#1980) |
710c922 (-1496) | OK | correct: 3712 / 3712; 38min | Ole Schütt | benchmarks: Enable ELPA for RI-MP2_ammonia.inp |
9212315 (-1497) | OK | correct: 3712 / 3712; 38min | Juerg Hutter | Fix TDDFPT dipole form input (#1977) |
98ecb99 (-1498) | Frederick Stein | Adjust tolerances | ||
2e336d1 (-1499) | Frederick Stein | Accelerate regtests | ||
059c785 (-1500) | Frederick Stein | Fix Memory leaks in psmp | ||
5d1aa75 (-1501) | Frederick Stein | Fix new regtests for psmp | ||
b126326 (-1502) | Frederick Stein | Enable 1st order stress tensors and 2nd order forces with Laplace-dependent functionals | ||
2823e7c (-1503) | Frederick Stein | Simplify the code | ||
839adb6 (-1504) | Frederick Stein | Add tau-dependent 2nd derivatives | ||
5d3faee (-1505) | Frederick Stein | Use Fypp to create code for 2nd derivatives XC automatically | ||
fdd6874 (-1506) | OK | correct: 3696 / 3696; 38min | Ole Schütt | Dashboard: Revive generate_regtest_survey.py |
18911e0 (-1507) | Frederick Stein | Fix preprocessor macros (#1976) | ||
96926d9 (-1508) | Juerg Hutter | TDDFPT transition dipole calculation: (#1975) | ||
e3747cb (-1509) | OK | correct: 3696 / 3696; 38min | Frederick Stein | Add LibXC equivalents to ADMM exchange potentials (#1972) |
3ae2ef7 (-1510) | OK | correct: 3688 / 3688; 37min | Ole Schütt | benchmarks: Tune RI-MP2_ammonia.inp to emphasis dgemms |
8301c52 (-1511) | OK | correct: 3688 / 3688; 38min | Matthias Krack | Facilitate build of a (generic) statically linked CP2k binary |
2e63670 (-1512) | OK | correct: 3688 / 3688; 37min | Juerg Hutter | MOLOPT Basis for Au q19, fix Pt q18 (#1969) |
22356be (-1513) | Matthias Krack | Rename arch file and make it sourceable | ||
887bb64 (-1514) | Matthias Krack | Rename arch file and make it sourceable | ||
f01ae06 (-1515) | Matthias Krack | Remove outdated arch file | ||
b4b7b1d (-1516) | OK | correct: 3688 / 3688; 38min | Ole Schütt | Docker: Run performance tests with -bind-to socket |
ed7d596 (-1517) | Ole Schütt | benchmarks: Add RI-MP2_ammonia.inp (Frederick Stein) | ||
d8fb891 (-1518) | Ole Schütt | Docker: Add --shm-size=1g to readme | ||
9f8b4e1 (-1519) | OK | correct: 3688 / 3688; 38min | Ole Schütt | regtesting: Print test values again to restore survey |
d1d1b08 (-1520) | OK | correct: 3688 / 3688; 38min | Ole Schütt | Link to docker from top level readme and INSTALL.md |
0090174 (-1521) | OK | correct: 3688 / 3688; 38min | Ole Schütt | Docker: Add README and small tweaks |
e385615 (-1522) | Matthias Krack | Update arch files | ||
38cbf0e (-1523) | OK | correct: 3688 / 3688; 38min (cached) | Matthias Krack | Update ELPA version in CRAY arch file |
52a7d92 (-1524) | Ole Schütt | Docker: Add production images | ||
f276815 (-1525) | Ole Schütt | Docker: User build context for all images | ||
75fc08f (-1526) | Ole Schütt | Toolchain: Upgrade to ELPA 2021.11.002 | ||
d40d240 (-1527) | OK | correct: 3688 / 3688; 38min | hforbert | add CMD to PINT from richard beckman (#1957) |
f2b1148 (-1528) | marcella | Added option in TP-XAS: write a full restart file from the XAS-SCF (#1958) | ||
afe1d75 (-1529) | OK | correct: 3686 / 3686; 38min | Frederick Stein | Make calculation of total density in calculate_rho_elec optional (#1955) |
8fcb233 (-1530) | OK | correct: 3686 / 3686; 37min | Matthias Krack | Update dashboard |
d0d3b43 (-1531) | Matthias Krack | Update CRAY-XC50 arch file after Piz Daint maintenance | ||
dc0cc33 (-1532) | OK | correct: 3686 / 3686; 40min | Matthias Krack | Update dashboard |
c4c10da (-1533) | Matthias Krack | Update CRAY-XC40 arch file after Piz Daint maintenance | ||
2052087 (-1534) | OK | correct: 3686 / 3686; 38min | Ole Schütt | grid: Avoid name collision of C-bound procedures |
903cfe9 (-1535) | OK | correct: 3686 / 3686; 38min | Juerg Hutter | Set defaults method dependent for sTDA MN exponents (#1946) |
2f1076a (-1536) | OK | correct: 3685 / 3685; 37min | Ole Schütt | Docker: Install CP2K from docker build context |
219eac8 (-1537) | Ole Schütt | Docker: Move check of benchmark inputs into test_performance.sh | ||
059e8ef (-1538) | Ole Schütt | Remove old dockerignore file | ||
b290291 (-1539) | OK | correct: 3685 / 3685; 39min | Juerg Hutter | Remove KERNEL FLEX option (#1939) |
73726b2 (-1540) | Juerg Hutter | Change units for IR intensities in MODE_SELECTIVE calculations (#1938) | ||
6e81554 (-1541) | OK | correct: 3685 / 3685; 38min | Ole Schütt | Adjust threshold of H2O-gapw-all_localize_crazy_noortho.inp |
ef0058a (-1542) | Frederick Stein | Fix dgemm counters in MP2 (#1934) | ||
a177d9e (-1543) | Matthias Krack | No keepalive mode for tests using libvori | ||
6f4da46 (-1544) | OK | correct: 3685 / 3685; 37min | Ole Schütt | Shell: Bump version to signify changed LIBXC section |
7d5a36e (-1545) | Alfio Lazzaro | Fix Flops rate for output and enable output flush (#1931) | ||
e974820 (-1546) | Ole Schuett | precommit: Add simple Makefile formatter | ||
5c1a921 (-1547) | OK | correct: 3685 / 3685; 38min | Ole Schütt | Docker: Fix convention test |
4013113 (-1548) | Ole Schütt | Remove old Dockerfiles | ||
614d78c (-1549) | Matthias Krack | Update to LIBXC 5.2.2 | ||
85e7b7d (-1550) | OK | correct: 3685 / 3685; 39min | Eisuke Kawashima | Python: PEP8 fixes (#1926) |
2e46d64 (-1551) | Ole Schütt | Docker: Generate dockerfiles for remaining CI tests | ||
b639cfd (-1552) | OK | correct: 3685 / 3685; 39min | Frederick Stein | Bump LibXC to version 5.2.2 (#1924) |
1e1c6d4 (-1553) | Frederick Stein | Fix unused variable (#1923) | ||
38b4e3b (-1554) | FAILED | Compilation failed. | Frederick Stein | Remove deprecated sections LIBXC and KE_LIBXC (#1921) |
f0d6ce0 (-1555) | Ole Schütt | Docker: Fix arch of CUDA and HIP tests | ||
7ca881c (-1556) | OK | correct: 3686 / 3686; 38min | Juerg Hutter | GAPW Voronoi integration (#1919) |
56719ef (-1557) | Alfio Lazzaro | Remove deprecated HIP functions (#1918) | ||
13e1999 (-1558) | FAILED | correct: 3682 / 3684; failed: 2; 39min | Ole Schütt | Docker: Generate dockerfiles for testing CUDA and HIP |
ff874fc (-1559) | Juerg Hutter | Several small updates (#1916) | ||
2efb191 (-1560) | OK | correct: 3698 / 3698; 40min | Ole Schütt | Docker: Towards generated Dockerfiles |
0076270 (-1561) | Ole Schütt | Toolchain: Fix install_cmake.sh for unsupported architectures | ||
3325af6 (-1562) | Ole Schütt | DBT: Workaround CCE error | ||
21c490e (-1563) | OK | correct: 3698 / 3698; 40min | Dr. Mathieu Taillefumier | Fix for fft performance regression |
2124558 (-1564) | OK | correct: 3698 / 3698; 38min | Dr. Mathieu Taillefumier | openmp compilation fix |
19aad5a (-1565) | Eisuke Kawashima | Fix various shellcheck warnings | ||
8f2b88f (-1566) | Eisuke Kawashima | Update Fugaku arch file and remove K | ||
42ca893 (-1567) | abussy | RI_HFX| Simplification/optimization of trace for force evaluations | ||
4308454 (-1568) | OK | correct: 3698 / 3698; 38min | Matthias Krack | Update toolchain for Cray |
a823e6e (-1569) | Matthias Krack | Update dashboard | ||
e508eff (-1570) | Matthias Krack | Update gcc compile flags | ||
80edca3 (-1571) | Matthias Krack | Update gcc compile flags | ||
e905fd4 (-1572) | Matthias Krack | Remove unused compile flag settings | ||
6ed042c (-1573) | OK | correct: 3698 / 3698; 41min | Alfio Lazzaro | Protect against when GPU compilation is requested, but no PW (#1905) |
1ff4b5a (-1574) | Frederick Stein | Bump LibXC to version 5.2.0 (#1899) | ||
7c4b398 (-1575) | OK | correct: 3698 / 3698; 37min | Matthias Krack | Update dashboard |
cf06797 (-1576) | Matthias Krack | Update GNU and Intel arch files | ||
f309fd5 (-1577) | Matthias Krack | Use POSIX compliant syntax | ||
22173ba (-1578) | Hans Pabst | Issue #1889: revised PR #1879 (#1898) | ||
17efb48 (-1579) | OK | correct: 3698 / 3698; 38min | Eisuke Kawashima | Fix INTENT of calc_energy_func_der |
d199860 (-1580) | Matthias Krack | Add arch file for GNU aarch64 (arm64) | ||
afcbbb4 (-1581) | OK | correct: 3698 / 3698; 37min | Matthias Krack | Fix logic for ARM |
6312ee1 (-1582) | Matthias Krack | Consider arch for cmake installation | ||
95f1c5a (-1583) | Matthias Krack | Consider arch for cmake installation | ||
bcdfd7a (-1584) | OK | correct: 3698 / 3698; 38min | Eisuke Kawashima | Fix typos |
7c9ba87 (-1585) | Dr. Mathieu Taillefumier | Update rocm dockerfile | ||
b39dffa (-1586) | Dr. Mathieu Taillefumier | Add hip support for fft on gpu (generic interface) | ||
2113ae8 (-1587) | OK | correct: 3698 / 3698; 38min | Matthias Krack | Retire ARMv7l regression tester |
5f1ba90 (-1588) | Matthias Krack | Update dashboard | ||
2ce3ac7 (-1589) | Dr. Mathieu Taillefumier | New version of sirius | ||
986a993 (-1590) | OK | correct: 3698 / 3698; 41min | Matthias Krack | Add Intel regtester 22.1 |
2fca5a0 (-1591) | Matthias Krack | Retire Intel 21.3 regression tester | ||
d37ae6e (-1592) | Dr. Mathieu Taillefumier | Fix compilation issue on summit | ||
166e202 (-1593) | Matthias Krack | Enable only one MPI implementation | ||
047e788 (-1594) | Matthias Krack | Update leak suppressions and init file | ||
48a928c (-1595) | OK | correct: 3698 / 3698; 40min | Matthias Krack | Revise Intel arch file |
8b82b5b (-1596) | Matthias Krack | Revise GNU arch file | ||
9e61525 (-1597) | Hans Pabst | Preparation for LIBXSMM 2.0 (#1879) | ||
6eac975 (-1598) | OK | correct: 3698 / 3698; 38min | Matthias Krack | Check for Slurm installation (OpenMPI) |
5aca6d4 (-1599) | Matthias Krack | Configure OpenMPI --with-pmi flag | ||
3a0bea3 (-1600) | Ole Schütt | DBM: Workaround CCE error | ||
17d88d9 (-1601) | Ole Schütt | Dashboard: Drop GCC 5 | ||
f155f9c (-1602) | Hans Pabst | dbm: renamed dgemm to dbm_dgemm avoiding symbol/name clashes (#1876) | ||
904a6b0 (-1603) | Matthias Krack | Fix file name | ||
03b33c7 (-1604) | Matthias Krack | Enable --install-all with Intel compiler | ||
b2a05d9 (-1605) | Matthias Krack | Resolve compiler conflicts and write info | ||
d50a4df (-1606) | Matthias Krack | Exclude intel/intelmpi packages from install-all | ||
2fe1cf6 (-1607) | Matthias Krack | Assign defaults based on MPI type | ||
7a52abb (-1608) | Matthias Krack | Use system as default for Intel compiler, MPI, MKL | ||
c43749b (-1609) | Matthias Krack | Toolchain: add more checks for system installation | ||
0384090 (-1610) | Matthias Krack | Revise toolchain build for Intel/MKL | ||
cdda1a3 (-1611) | Ole Schütt | DBM/T: Fix various small issues | ||
be4ecb1 (-1612) | OK | correct: 3698 / 3698; 38min | Ole Schütt | Migrate from DBCSR tensors to DBT |
0410ae8 (-1613) | Ole Schütt | DBT: Add lightweight fork of DBCSR tensor library from Patrick Seewald | ||
82a440d (-1614) | Ole Schütt | DBM: Add new Distributed Block-sparse Matrix library | ||
48211d0 (-1615) | OK | correct: 3696 / 3696; 39min | Ole Schütt | Toolchain: Build OpenBLAS with NO_AFFINITY=1 |
e246720 (-1616) | Matthias Krack | Dump log file on non-zero exit | ||
835c08e (-1617) | Matthias Krack | Add toolchain flag for log file dump size | ||
7a44e7c (-1618) | Matthias Krack | Delete unnecessary workaround | ||
56facbb (-1619) | Matthias Krack | Limit dump for large log files | ||
6c9a7f6 (-1620) | Matthias Krack | Dump log file on non-zero exit code | ||
db04b14 (-1621) | OK | correct: 3696 / 3696; 38min | Dr. Mathieu Taillefumier | Use generic api for gpu to hide vendor specific api |
cbaf0f4 (-1622) | Ole Schütt | regtesting: Add timeouts to shell communication | ||
e076040 (-1623) | Matthias Krack | Make blank after -j flag optional | ||
de2e98d (-1624) | OK | correct: 3696 / 3696; 39min | Ole Schütt | Toolchain: Use MPI compiler wrappers also for C and C++ |
83d825b (-1625) | Matthias Krack | Add Intel 21.4 regression tester | ||
cdcb279 (-1626) | OK | correct: 3696 / 3696; 40min | Anna Hehn | Adjusting TDDFT gradient to account for shift of virtual MO space |
f27ae55 (-1627) | Matthias Krack | Recover unintendedly changed file | ||
bf46389 (-1628) | Matthias Krack | Disable OpenMP only for Cray | ||
6fa5bfa (-1629) | Matthias Krack | Update Cray arch files | ||
8d1cb85 (-1630) | Matthias Krack | Disable OpenMP for ELPA | ||
5da5e8e (-1631) | OK | correct: 3694 / 3694; 38min | Matthias Krack | Enable toolchain build for a generic target |
85d1ece (-1632) | Ole Schütt | Adjust tolerance of QS/regtest-ec-force/N2_t06.inp | ||
7f8de52 (-1633) | Matthias Krack | Add arch file for serial static ARM64 binary | ||
26f8803 (-1634) | OK | correct: 3694 / 3694; 38min | Ole Schütt | HFX: Do not rely on block order of tensor iterator |
37ab475 (-1635) | Ole Schütt | update to 2022 | ||
d240498 (-1636) | OK | correct: 3694 / 3694; 37min | Ole Schuett | Increment CP2K development version number |
d8d7100 (-1637) | Matthias Krack | Sync CRAY arch files with toolchain | ||
e2bbac8 (-1638) | OK | correct: 3694 / 3694; 38min | Michael Banck | tools: remove angle brackets from get_revision_number output if .git is absent |
f7cb039 (-1639) | Ole Schütt | Adjust tolerance of QS/regtest-debug-5/h2o_dip20.inp | ||
9102cd4 (-1640) | Matthias Krack | Unset FORTRAN before libxsmm is built | ||
8488352 (-1641) | OK | correct: 3694 / 3694; 38min | Matthias Krack | Restrict fix #1840 to Intel |
f1ef200 (-1642) | Matthias Krack | Add configure flags for ELPA build with MPI/OpenMP on Cray | ||
ee8c129 (-1643) | Matthias Krack | Keep FFTW_ROOT path from system installation | ||
9c64a65 (-1644) | Matthias Krack | Make pretty | ||
0e1c7ec (-1645) | Matthias Krack | Update usage description of Intel/MKL arch file | ||
76fbf16 (-1646) | Matthias Krack | Set compiler commands for Intel/MKL | ||
ea7b3f3 (-1647) | OK | correct: 3694 / 3694; 38min | Tiziano Müller | toolchain/sirius: fix CXX_FLAGS override, import patch to fix build issues with CUDA with newer NVHPC packages |
885bd66 (-1648) | Tiziano Müller | toolchain: bump cmake version | ||
138125e (-1649) | Matthias Krack | Apply fix for toolchain build of libint | ||
2993097 (-1650) | OK | correct: 3694 / 3694; 38min | Ole Schütt | Adjust tolerance of H2O-hfx-emd-ngs.inp |
c6a8d5e (-1651) | Ole Schütt | PME: Fix instability in get_center on i386 | ||
ebb2aed (-1652) | Tiziano Müller | toolchain: fallback to CUDA_HOME if CUDA_PATH is not defined | ||
68f0fc6 (-1653) | Ole Schütt | LRI: Fix uninitialized pointers | ||
1e0ec2a (-1654) | Matthias Krack | Update GNU arch file | ||
5a4eaee (-1655) | OK | correct: 3694 / 3694; 39min | Ole Schütt | regtesting: Use re.fullmatch for --restrictdir |
13da268 (-1656) | Tiziano Müller | toolchain: update OpenBLAS to 0.3.19 | ||
99008e9 (-1657) | OK | correct: 3694 / 3694; 40min | Alfio Lazzaro | Mark HIP and OpenCL as experimental |
507a1e5 (-1658) | Alfio Lazzaro | Update DBCSR | ||
a65146a (-1659) | OK | correct: 3694 / 3694; 38min | Hossam Elgabarty | Print the full covariance matrix of the Wannier spreads |
1a364cd (-1660) | Hossam Elgabarty | Update to the .wfx (chargemol, Multiwfn... ) interface. | ||
7ad4caf (-1661) | OK | correct: 3694 / 3694; 37min | Matthias Krack | Fix segmentation faults (#1822) |
994ae73 (-1662) | Matthias Krack | Update arch files | ||
bf73dd9 (-1663) | OK | correct: 3694 / 3694; 40min | Matthias Krack | Update to latest ELPA release 2021.11.001 |
c7b5c26 (-1664) | OK | correct: 3694 / 3694; 38min | Ole Schütt | Rename hfx_get_pmax_val.f90 to avoid name clash |
5df9b90 (-1665) | Ole Schütt | Rename message_passing.f90 to avoid name clash | ||
bb3ff93 (-1666) | Ole Schütt | Rename gopt_f77_methods.f90 to avoid name clash | ||
d26c364 (-1667) | Ole Schütt | Rename semi_empirical_int_debug.f90 to avoid name clash | ||
2680de7 (-1668) | Ole Schütt | Inline arnoldi_data_*.f90 | ||
0102200 (-1669) | Ole Schütt | Inline dbcsrx/hash_table*.f90 | ||
939c733 (-1670) | Ole Schütt | Inline semi_empirical_int_args.f90 | ||
2b74801 (-1671) | Ole Schütt | Inline common/sort_m.f90 | ||
4987bae (-1672) | Ole Schütt | Remove unused file call_integrate.f90 | ||
8d88851 (-1673) | Matthias Krack | Adjust tolerance | ||
2ced3ea (-1674) | OK | correct: 3694 / 3694; 39min | Frederick Stein | Add mixed potential to MP2 (#1819) |
9347a4e (-1675) | Matthias Krack | Update dashboard | ||
e26e4f0 (-1676) | Alfio Lazzaro | Avoid ELPA for small GPU runs in the benchmarks test (MP2/RPA) (#1818) | ||
067e01a (-1677) | OK | correct: 3692 / 3692; 38min | Matthias Krack | Switch to new CRAY-XC50 arch file |
be688fe (-1678) | Frederick Stein | Fix length of atom string due to LibXC | ||
6b413b5 (-1679) | Frederick Stein | Move MP2 printer to WFC section | ||
964a920 (-1680) | Frederick Stein | Fix output from MP2 gradients | ||
8842aa3 (-1681) | Matthias Krack | Workaround for multiple definition error (ELPA-2021.11.001.rc1) | ||
67dc77c (-1682) | OK | correct: 3692 / 3692; 41min | Alfio Lazzaro | Avoid ELPA for small benchmarks (#1811) |
08c05a7 (-1683) | Dr. Mathieu Taillefumier | New version of sirius | ||
99c4a1c (-1684) | Matthias Krack | Fix typo | ||
c1397ec (-1685) | Matthias Krack | Update arch files | ||
a79bff2 (-1686) | Matthias Krack | Update arch files | ||
ae06594 (-1687) | Matthias Krack | Try ELPA 2021.11.001.rc1 | ||
0846d78 (-1688) | abussy | RI-HFX| Revert some previous non-scalable changes + small fixes | ||
8e37666 (-1689) | annahehn | Local resolution of the identity for excited states (#1801) | ||
67d8c60 (-1690) | annahehn | Keyword to enable explicit switching off of sTDA exchange (#1805) | ||
d1a37b3 (-1691) | OK | correct: 3689 / 3689; 38min | Dr. Mathieu Taillefumier | Fix mpi_grid_dims settings and valgrind warning |
8e6715c (-1692) | OK | correct: 3689 / 3689; 40min | Ole Schütt | Docker: Add duration to test_performance.sh |
b87748f (-1693) | Ole Schütt | benchmarks: Add RI-HFX_H2O-32.inp (Augustin Bussy) | ||
7b3f17a (-1694) | Ole Schütt | Toolchain: Update checksum of SIRIUS 7.2.8 tarball | ||
b997f1c (-1695) | Matthias Krack | Fix typo | ||
730363b (-1696) | OK | correct: 3689 / 3689; 40min | abussy | RI-HFX| Finer tensor batching, uniform treatment of MEMORY_CUT accross Pmat SCF and forces |
93e3453 (-1697) | OK | correct: 3689 / 3689; 40min | Ole Schütt | Fix build without libint |
9c38bdd (-1698) | Ole Schütt | Toolchain: Fix cuda build with gcc11 | ||
e17370b (-1699) | Matthias Krack | Update arch file | ||
5f63bcb (-1700) | OK | correct: 3689 / 3689; 39min | Matthias Krack | Update dashboard |
435d968 (-1701) | Anna Hehn | NEWTONX interface - writing CP2K output | ||
60ac3bc (-1702) | OK | correct: 3688 / 3688; 38min | Matthias Krack | make "pretty" |
f19bc41 (-1703) | Matthias Krack | Do not use shell mechanism for ec tests | ||
7dcc2ba (-1704) | Matthias Krack | Recover test (undo #1786) | ||
e502b82 (-1705) | Matthias Krack | Fix duplicated line and indent | ||
faa73d2 (-1706) | OK | correct: 3687 / 3687; 38min | Matthias Krack | Update Intel arch file |
2e106a6 (-1707) | Matthias Krack | Update Cray arch file and rename it | ||
ee171cc (-1708) | Matthias Krack | Update GNU arch file (SIRIUS 7.2.8) | ||
2c76f4a (-1709) | OK | correct: 3687 / 3687; 39min | Frederick Stein | Symmetrize W_mp2 |
41b3817 (-1710) | Tiziano Müller | sirius_interface: fix mass, set symbol | ||
cbcfb96 (-1711) | Tiziano Müller | libint: mark p_work_tmp as UNUSED if building without libint | ||
9f7a817 (-1712) | cschran | Handle two scaling commands in the same way as n2p2 | ||
b5b8227 (-1713) | cschran | Add analytical stress tensor | ||
e5dc313 (-1714) | cschran | Remove unnecssary FIST and QS dependence for NNP run | ||
652d16e (-1715) | cschran | Add sigma scaling | ||
0704e03 (-1716) | cschran | Modify bias description | ||
5f0312c (-1717) | cschran | Fix units for committee disagreement bias | ||
8dc8904 (-1718) | Fabian Belleflamme | EC| Adjust regtest | ||
3d88736 (-1719) | Taillefumier Mathieu | New version of SIRIUS (#1784) | ||
da05a11 (-1720) | OK | correct: 3687 / 3687; 39min | Jan Wilhelm | remove unused parameters 'routineN' and 'cone' |
b4b78c8 (-1721) | Matthias Krack | Remove obsolete Intel arch file | ||
2c4e813 (-1722) | Matthias Krack | Update dashboard | ||
0214520 (-1723) | Matthias Krack | Make Intel arch file sourceable | ||
83b1487 (-1724) | OK | correct: 3687 / 3687; 41min | Holly Judge | QM/MM: Improve performance by using standard sum in pw_integral_ab |
ffa6531 (-1725) | Fabian Belleflamme | EC| Add print section for EC properties | ||
1e94a9d (-1726) | Jan Wilhelm | regularized RI for periodic GW; diagonalization and inversion instead of Cholesky decomposition | ||
9dfc5c0 (-1727) | OK | correct: 3685 / 3685; 41min | Matthias Krack | Include libvdwxc |
8d484e4 (-1728) | OK | correct: 3685 / 3685; 38min | abussy | RI-HFX| memory management improvements |
e33bbad (-1729) | OK | correct: 3685 / 3685; 38min | Matthias Krack | Switch GNU regtester to new arch file |
1834687 (-1730) | Matthias Krack | Update GNU arch file (switch to latest libxsmm) | ||
d099a73 (-1731) | OK | correct: 3685 / 3685; 40min | Matthias Krack | Remove obsolete GNU arch files |
369e00f (-1732) | Matthias Krack | Add path to CP2K libraries | ||
2bc7fea (-1733) | Matthias Krack | Sync GNU arch file with toolchain | ||
126e543 (-1734) | Matthias Krack | Update: elpa 2021.05.001 -> 2021.05.002 | ||
b65c338 (-1735) | OK | correct: 3685 / 3685; 38min | Hans Pabst | LIBXSMM 1.17 (#1769) |
e92b069 (-1736) | Matthias Krack | Update: SpLA 1.4.0 -> 1.5.2 | ||
b10502c (-1737) | Matthias Krack | Update: SpFFT 1.0.3 -> 1.0.5 | ||
b96db59 (-1738) | Matthias Krack | Update: spglib 1.16.0 -> 1.16.2 | ||
0929036 (-1739) | Matthias Krack | Update: plumed 2.6.2 -> 2.7.3 | ||
f081858 (-1740) | Matthias Krack | Update: gsl 2.6 -> 2.7 | ||
5a264ed (-1741) | OK | correct: 3685 / 3685; 38min | Matthias Krack | Merge GNU arch files to one sourceable arch file |
b48b44a (-1742) | OK | correct: 3685 / 3685; 38min | Ole Schütt | Fist: Fix angular derivative of GAL21 forcefield |
3120b66 (-1743) | Ole Schütt | precommit: Add cmake-format | ||
101ec7d (-1744) | Matthias Krack | Add link to sidebox | ||
e1f4b59 (-1745) | OK | correct: 3685 / 3685; 38min | Matthias Krack | Disable checks by default |
092bd51 (-1746) | OK | correct: 3685 / 3685; 38min | Matthias Krack | Adjust tolerance |
6ab40c3 (-1747) | Matthias Krack | Suppress warning if occupation is enforced | ||
8b72b57 (-1748) | OK | correct: 3685 / 3685; 38min | Matthias Krack | Format string revised |
e26e2d0 (-1749) | abussy | RI-HFX| Dense contraction optimization + TDDFT forces + flavor switching | ||
76e1f5a (-1750) | OK | correct: 3681 / 3681; 38min | Ole Schütt | precommit: Add check for Python shebang |
6c3d14b (-1751) | Matthias Krack | Make Cray arch files source-able | ||
f45d5d9 (-1752) | Fabian Ducry | fix shebang -> /usr/bin/env python3 | ||
cdf7e3b (-1753) | OK | correct: 3681 / 3681; 37min | Matthias Krack | Make CRAY-XC40 arch file source-able |
3fc385d (-1754) | OK | correct: 3681 / 3681; 38min | Ole Schütt | Toolchain: Switch to pre-build cmake binary |
5ba31f8 (-1755) | Ole Schütt | Dashboard: Remove defunct testers | ||
100c7f8 (-1756) | OK | correct: 3681 / 3681; 38min | Matthias Krack | Adjust tolerance |
e36e3b6 (-1757) | OK | correct: 3681 / 3681; 38min | Ole Schuett | fm: Simplify initialization of seed variable |
cd2af72 (-1758) | Ole Schuett | fm: Add comment to cp_fm_init_random about its RNG seed | ||
11fe790 (-1759) | Ole Schütt | Generalize mpirank contraints in TEST_DIRS | ||
8fa5b1f (-1760) | Ole Schütt | Toolchain: Pass -allow-unsupported-compiler to nvcc | ||
fa5ede6 (-1761) | Ole Schuett | Adjust tolerance of HF_gapw_all_LB.inp and H2O-hfx-periodic-ri-truncated.inp | ||
d452835 (-1762) | Hans Pabst | ocl: allow unknown GPU in case of OpenCL backend (#1747) | ||
6227c48 (-1763) | OK | correct: 3681 / 3681; 38min | Harald Forbert | deduplicate routines in input_cp2k_dft.F (are already in input_cp2k_loc.F) |
9f6dab6 (-1764) | OK | correct: 3681 / 3681; 38min | abussy | RI-HFX| Fixed a bug leading to wrongly conditionned RI basis sets |
3d91d75 (-1765) | Edward Ditler | make pretty | ||
15e4a34 (-1766) | Edward Ditler | Nullify dcdr_env%matrix_s, dcdr_env%matrix_t before populating them | ||
0598928 (-1767) | Edward Ditler | Fix in dcdr: Remove STAT= and print statement; replace calls to cp_fm_gemm by cp_gemm; nullify DBCSR matrix | ||
d5199b2 (-1768) | OK | correct: 3681 / 3681; 38min | Hans Pabst | ocl: revised Makefile based build integration with dbcsr (#1744) |
9cea0ff (-1769) | OK | correct: 3681 / 3681; 38min | Ole Schütt | Revive minimax_to_fortran_source.py |
67208ce (-1770) | Edward Ditler | Add analytical derivatives of MO coefficients wrt nuclear coordinates | ||
33488da (-1771) | OK | correct: 3677 / 3677; 36min | Tiziano Müller | sirius: initialize before use |
d9068a4 (-1772) | OK | correct: 3677 / 3677; 38min | abussy | RI-HFX| Performance and memory management optimizations |
4ef9989 (-1773) | OK | correct: 3677 / 3677; 39min | Ole Schütt | Fix prettify selftest |
c4afff9 (-1774) | Matthias Krack | Add regression tester for CRAY XC50 (gnu) | ||
59ac996 (-1775) | Matthias Krack | Downgrade check for ELPA kernel_default to warning | ||
5c07750 (-1776) | OK | correct: 3677 / 3677; 38min | Ole Schütt | Prettify cp_lbfgs.F |
d96e1b0 (-1777) | Ole Schütt | Prettify using fpretty 0.3.7 | ||
2c191f0 (-1778) | Ole Schütt | Upgrade to fpretty 0.3.7 | ||
d7c19c7 (-1779) | Matthias Krack | Add regression tester for CRAY XC40 (gnu) | ||
dc0276b (-1780) | Hans Pabst | toolchain: MPI warning, CMake dependency, and LIBXSMM update (#1736) | ||
c88c052 (-1781) | OK | correct: 3677 / 3677; 39min | Hans Pabst | FFTW 3.3.10 |
8074971 (-1782) | Laura | Pint beadwise constraints | ||
f8b881b (-1783) | Ole Schütt | Toolchain: Upgrade to COSMA 2.5.1 | ||
51b3ff8 (-1784) | Matthias Krack | Update toolchain to OpenBLAS-0.3.18 | ||
e56e7b7 (-1785) | OK | correct: 3676 / 3676; 37min | Patrick Melix | Doc Update for DFT Poisson Solvers |
eeb2cd8 (-1786) | Juerg Hutter | Harris functional MAO: correct printing in parallel case (#1728) | ||
02f022e (-1787) | Matthias Krack | Relax tolerance further | ||
fedd8c6 (-1788) | Juerg Hutter | Harris Functional with MAOs: Add additional options (#1726) | ||
9a7b4d7 (-1789) | OK | correct: 3676 / 3676; 38min | Matthias Krack | Add flag for work base dir |
27edb13 (-1790) | OK | correct: 3676 / 3676; 38min | Matthias Krack | Adjust tolerance |
08388a1 (-1791) | Matthias Krack | Run tests in classic mode failing with keepalive | ||
eb7a397 (-1792) | OK | correct: 3676 / 3676; 37min | Matthias Krack | Use -n flag common to both mpiexec and srun |
d6bc557 (-1793) | FaolaN | Added MAX_OPEN_CYCLES keyword in worm MC sampling of helium to avoid getting trapped in open state for too long. | ||
a8e514d (-1794) | OK | correct: 3676 / 3676; 39min | Fabian Ducry | gpu target for elpa and cray math-mode for cosma |
e6ceced (-1795) | marcella | LSD and G-space mixing (#1719) | ||
e840aa2 (-1796) | OK | correct: 3676 / 3676; 40min | Juerg Hutter | Dipole moments (non periodic) for Harris functionals (#1720) |
14356eb (-1797) | OK | correct: 3671 / 3671; 38min | Fabian Belleflamme | LS: add exit message when convergence is reached |
d17a854 (-1798) | FAILED | correct: 425 / 482; failed: 57; 11min | Fabian Belleflamme | * Harris functional: enable MAO basis for LS solver |
a1e222f (-1799) | Ole Schütt | Docker: Redirect build log in test_coverage.sh | ||
d67e3fe (-1800) | Ole Schütt | Makefile: Print environment before running tests | ||
d06d995 (-1801) | Patrick Melix | Update &Motion&Constraint&FixAtoms Documentation | ||
5fed491 (-1802) | Ole Schütt | regtesting: Fix Python 3.6 compatibility | ||
8eae7e3 (-1803) | Ole Schütt | regtesting: Fix OpenMPI compatibility | ||
adbf7f0 (-1804) | Ole Schütt | regtesting: Ignore encoding errors | ||
8802c89 (-1805) | Ole Schütt | regtesting: Replace status TIMEOUT with TIMED OUT | ||
4ee6346 (-1806) | Ole Schütt | regtesting: Remove dependency on typing_extensions | ||
ee8e216 (-1807) | Ole Schütt | Adjust thresholds of QS/regtest-nmr-6/no-gapw-1* | ||
29cc697 (-1808) | Matthias Krack | Adjust tolerance | ||
72bf2a5 (-1809) | Matthias Krack | Bug fix for parallel runs (#1700) | ||
592eca0 (-1810) | abussy | RI-HFX| adjust regtests | ||
8d234eb (-1811) | Ole Schütt | fftw: Change type of plan to C_PTR | ||
e6dc803 (-1812) | abussy | RI-HFX| fixing regtests | ||
8d1019c (-1813) | Matthias Krack | Update arch files (LIBXC 5.1.7) | ||
1faf639 (-1814) | Matthias Krack | Update CRAY arch files | ||
3a7db17 (-1815) | Ole Schütt | Dashboard: Retire farming test | ||
545439e (-1816) | Ole Schütt | Docker: Remove early adoption of do_regtest.py | ||
29435e6 (-1817) | Ole Schütt | Makefile: Switch test targets to do_regtest.py | ||
3706901 (-1818) | Ole Schütt | regtesting: Add classic mode to do_regtest.py | ||
51cc574 (-1819) | FAILED | correct: 3628 / 3629; wrong: 1; 40min | abussy | RI-HFX forces |
c346f44 (-1820) | OK | correct: 3620 / 3620; 38min | Frederick Stein | Bump LibXC to 5.1.7 |
7b34ac6 (-1821) | Frederick Stein | Reorder indices of Gamma_P_ia | ||
1d42b5e (-1822) | Matthias Krack | Add further debug options | ||
61af418 (-1823) | Matthias Krack | Add INTENT attributes | ||
ab39009 (-1824) | Matthias Krack | Reduce maximum system size for default distance check | ||
32b7dab (-1825) | OK | correct: 3620 / 3620; 37min | Fabian Belleflamme | Adjust regtests |
7afab96 (-1826) | Frederick Stein | Fix gradients if group size>1 | ||
7522f25 (-1827) | Ole Schütt | Docker: Switch Gromacs to use pkgconfig | ||
a968e96 (-1828) | Matthias Krack | Adjust tolerance | ||
65f4561 (-1829) | Frederick Stein | Fix gradients with subgroups larger than 1 | ||
dd928c5 (-1830) | Frederick Stein | Obtain info about group dist only once | ||
33e2602 (-1831) | Frederick Stein | OMP parallelize copy operations | ||
321be3d (-1832) | Frederick Stein | Prevent communication if i==k or j==k | ||
4a088f4 (-1833) | Frederick Stein | Add tag to sendrecv calls | ||
b76bbc9 (-1834) | Frederick Stein | Remove unnecessary variables | ||
04553c2 (-1835) | Frederick Stein | Refactor degenerate pairs | ||
d086d65 (-1836) | Frederick Stein | Refactor my_B_size | ||
694dfb8 (-1837) | Frederick Stein | Use dgemm_counter for pdgemm-like multiplications, not just for every dgemm call | ||
ebc1209 (-1838) | Frederick Stein | Use ASSOCIATE block | ||
c4defec (-1839) | Frederick Stein | Count more DGEMM calls and communication steps in MP2 gradients | ||
23ccf9d (-1840) | Frederick Stein | Simplify interface to degenerate orbitals | ||
6abef1d (-1841) | Frederick Stein | Cluster local_aL | ||
4b1dd74 (-1842) | OK | correct: 3620 / 3620; 41min | Matthias Krack | Restrict default distance check to small systems |
dcb34f5 (-1843) | Matthias Krack | Update conventions | ||
05cbb8b (-1844) | Matthias Krack | Adjust tolerance | ||
40adc59 (-1845) | FAILED | correct: 3614 / 3620; wrong: 1; failed: 5; 43min | Matthias Krack | Compute interatomic distances only if needed |
1694329 (-1846) | Matthias Krack | Disable check of interatomic distances completely in tests with ghost atoms at atomic positions | ||
eb17c48 (-1847) | Matthias Krack | Perform check of interatomic distances | ||
ca5348d (-1848) | Matthias Krack | Add format string as optional argument | ||
4d3eda9 (-1849) | Dr. Mathieu Taillefumier | Fix initialization of string variables | ||
d61f55c (-1850) | OK | correct: 3620 / 3620; 38min | Matthias Krack | Adjust tolerances |
4ac83d3 (-1851) | OK | correct: 3620 / 3620; 43min | Matthias Krack | Accelerate test |
bfbd41c (-1852) | Matthias Krack | Add test input for &BMHFTD section | ||
57e7b78 (-1853) | Matthias Krack | Revise POL_SCF printout | ||
d062abb (-1854) | Matthias Krack | Enable different BD values for BMHFTD potential | ||
f0c271f (-1855) | Fabian Ducry | Remove the lenght restriction of the name | ||
7e159ef (-1856) | Fabian Ducry | Improved description | ||
8fe32df (-1857) | Fabian Ducry | Add switch to print the atom name instead of the element symbol | ||
7d781ec (-1858) | OK | correct: 3619 / 3619; 38min | Matthias Krack | Remove unused input keyword ORDER |
4e2d5bf (-1859) | OK | correct: 3619 / 3619; 37min | Ole Schütt | Docker: Exclude SIRIUS from farming test |
7ba64be (-1860) | OK | correct: 3619 / 3619; 41min | Ole Schütt | Prettify qmmm_per_elpot.F |
bd0034c (-1861) | Ole Schütt | Toolchain: Fix typo in install_mpich.sh | ||
d3703bf (-1862) | OK | correct: 3619 / 3619; 38min | Matthias Krack | Initialize/finalize SIRIUS only when used |
180a1bf (-1863) | Juerg Hutter | Adjust regtest accuracies (#1679) | ||
5dafa2b (-1864) | Matthias Krack | Merge WRITE statements | ||
074c6ed (-1865) | Matthias Krack | Merge if statements | ||
2f1a643 (-1866) | OK | correct: 3619 / 3619; 41min | Frederick Stein | Fix flush for non-i/o ranks |
6054451 (-1867) | FAILED | correct: 3616 / 3619; failed: 3; 38min | Frederick Stein | Add time estimates for RI-MP2 calculation, flush memory after writing in MP2 routines |
58d4ebb (-1868) | Juerg Hutter | Adjust regtest (#1675) | ||
81a1f6d (-1869) | FAILED | correct: 3618 / 3619; wrong: 1; 38min | Juerg Hutter | Ajust regtests and coding conventions (#1673) |
6ba77da (-1870) | Ole Schütt | Makefile: Add includedir to pkg-config | ||
6c79ea3 (-1871) | Ole Schütt | Dashboard: Add Gromacs QM/MM test | ||
a4597b6 (-1872) | Ole Schütt | Makefile: Write pkg-config for libcp2k | ||
0fa3d6c (-1873) | Ole Schütt | Toolchain: Link libmpifort explicitly | ||
a938171 (-1874) | FAILED | correct: 3618 / 3619; wrong: 1; 43min | Juerg Hutter | TDDFT Forces (beta version) (#1670) |
15378df (-1875) | OK | correct: 3510 / 3510; 35min | Frederick Stein | Further simplifications of the Code, Remove one call to 2nd order routines |
196c15b (-1876) | OK | correct: 3510 / 3510; 40min | Matthias Krack | Respect coding conventions |
2d2fde0 (-1877) | OK | correct: 3510 / 3510; 40min | Matthias Krack | Fixes for the Intel compiler related to #1664 |
62b873b (-1878) | OK | correct: 3510 / 3510; 40min | fbelle | Adding density matrix based conjugate-gradient linear response solver. (#1664) |
77c056f (-1879) | OK | correct: 3494 / 3494; 36min | Hans Pabst | ocl: support OpenCL devices in DBCSR (#1662) |
525e74a (-1880) | OK | correct: 3494 / 3494; 37min | Ole Schütt | MP2/RPA: Fix conventions |
a2dd2f0 (-1881) | Ole Schütt | Toolchain: Set pipefail in warn ARCH file | ||
e8615f9 (-1882) | Ole Schütt | Workaround gcc's overly sensitive conversion check | ||
0865e79 (-1883) | Matthias Krack | Add compiler flag only if available | ||
47f9fa0 (-1884) | OK | correct: 3494 / 3494; 37min | Matthias Krack | Print info about OMP_STACKSIZE |
b93b6e1 (-1885) | OK | correct: 3494 / 3494; 36min | Frederick Stein | Fix threshold Debian, i386 (ssmp) |
13a6c84 (-1886) | OK | correct: 3494 / 3494; 36min | Matthias Krack | Revise loop structure |
2f0c29e (-1887) | Matthias Krack | Adjust tolerance | ||
6257264 (-1888) | Matthias Krack | Fix #1653 | ||
0b86e70 (-1889) | Tiziano Müller | arch: update Eiger arch file | ||
05cc756 (-1890) | OK | correct: 3494 / 3494; 36min | Matthias Krack | Fix constant |
aabf307 (-1891) | alazzaro | Update DBCSR to v2.2.0-rc0 | ||
d288307 (-1892) | alazzaro | Fix toolchain for HIP-DBCSR compilation | ||
a0cdf69 (-1893) | alazzaro | Change HIP flags for DBCSR to use OFFLOAD_FLAGS | ||
a3041a7 (-1894) | alazzaro | Update installation instructions for DBCSR CUDA and HIP | ||
ae81842 (-1895) | alazzaro | Enable DBCSR Acc for hip in the toolchain | ||
f1a4892 (-1896) | alazzaro | Introducing new OFFLOAD_TARGET to controll cuda or hip backend in DBCSR (see https://github.com/cp2k/cp2k/pull/1582) | ||
16e7279 (-1897) | alazzaro | Remove old OpenCL arch file | ||
eb21b12 (-1898) | alazzaro | Update DBCSR | ||
f2b2fb7 (-1899) | alazzaro | Use local DBCSR makefile in CP2K | ||
9f1e18e (-1900) | OK | correct: 3494 / 3494; 37min | Frederick Stein | Fix thresholds |
6ed3193 (-1901) | OK | correct: 3494 / 3494; 37min | Frederick Stein | Fix threshold |
502f449 (-1902) | Frederick Stein | Reduce runtime of regtests, add missing regtests directories | ||
e622fd9 (-1903) | Frederick Stein | Make pretty, cleanup, document | ||
58ba10a (-1904) | Frederick Stein | MP2: Add ADMM and add forces and stress tensor for other operators | ||
fffeda8 (-1905) | Frederick Stein | MP2: Refactor and improve mp2_ri_gpw module, and RPA/GW | ||
549e906 (-1906) | Frederick Stein | Refactor and extent WFC gradient and Linres code | ||
d0bd076 (-1907) | OK | correct: 3462 / 3462; 35min | Matthias Krack | Update arch files (SIRIUS 7.2.5 -> 7.2.7) |
760f22d (-1908) | Ole Schütt | grid: Change license to BSD-3-Clause | ||
54c4659 (-1909) | Ole Schütt | offload: Change license to BSD-3-Clause | ||
1b9c42d (-1910) | Ole Schütt | precommit: Add file extension .cc | ||
524554b (-1911) | Taillefumier Mathieu | Update sirius version and sirius input files parameters (#1627) | ||
212cbeb (-1912) | Rashid Rafeek | Specify that versioned tarballs should be used instead of source code. (#1643) | ||
8e8593d (-1913) | OK | correct: 3462 / 3462; 35min | Matthias Krack | Remove unnecessary RETURN statements; clean-up |
03cba78 (-1914) | OK | correct: 3462 / 3462; 35min | Tiziano Müller | libxsmm: bump version to 1.16.2 |
727631d (-1915) | Tiziano Müller | aobasis: fallback to dgemm if libxsmm kernel unavailable for contraction | ||
698770d (-1916) | Frederick Stein | Fix leaks in qs_kinetic and qs_overlap (#1642) | ||
ca5cdc8 (-1917) | OK | correct: 3462 / 3462; 35min | alazzaro | Break IF, Fortran doesn't support shortcut |
cc47dde (-1918) | alazzaro | Replace popt with psmp and update CCE arch file | ||
02dbacf (-1919) | alazzaro | Update diff_cp2k | ||
1db7e2e (-1920) | Matthias Krack | Update arch files | ||
78fcdce (-1921) | OK | correct: 3462 / 3462; 37min | Ole Schuett | Dashboard: Add test for gcc10 |
99eb3f7 (-1922) | Matthias Krack | Correct path variable | ||
2f5e7cb (-1923) | Matthias Krack | Remove outdated comment line | ||
09450f3 (-1924) | Matthias Krack | Update library versions | ||
16bf1ad (-1925) | Frederick Stein | Bump to LibXC 5.1.6 (#1635) | ||
975d77f (-1926) | OK | correct: 3462 / 3462; 35min | Matthias Krack | Control also MOLDEN basis set output by NDIGITS |
8aa03c5 (-1927) | OK | correct: 3462 / 3462; 36min | marcella | Fix Gmix_p (#1630) |
ada8cad (-1928) | OK | correct: 3462 / 3462; 37min | Ole Schütt | Toolchain: Upgrade to ROCm 4.3 |
67237a2 (-1929) | Ole Schütt | Fix / suppress uninitialized variables | ||
ef60d10 (-1930) | OK | correct: 3462 / 3462; 37min | Ole Schütt | grid: Fix array parameter mismatches |
c9eea92 (-1931) | Ole Schütt | Toolchain: Disable VLA warnings due to bug in GCC 11.2 | ||
dba3a66 (-1932) | Ole Schütt | Toolchain: Upgrade to GCC 11.2 | ||
e489c1d (-1933) | Ole Schütt | Toolchain: Add Tensorflow as an optional requirement | ||
734046d (-1934) | Fabian Ducry | Conditionally link mkl scalapack and mpi | ||
b6ff463 (-1935) | Fabian Ducry | Add -lfftw3_mpi conditionally to the arch files | ||
9cbea64 (-1936) | OK | correct: 3462 / 3462; 35min | Tiziano Müller | sirius: warn when CELL_REF is specified |
678222b (-1937) | OK | correct: 3462 / 3462; 37min | Matthias Krack | Adjust references |
c3d508c (-1938) | Matthias Krack | Avoid warnings about non-uniform orbital occupations | ||
5e7206d (-1939) | Matthias Krack | Add format specifier | ||
254b392 (-1940) | Matthias Krack | Prettify | ||
f099a8f (-1941) | Matthias Krack | Remove unused variable | ||
a939cd5 (-1942) | OK | correct: 3462 / 3462; 37min | Matthias Krack | Retire Intel regression tester 2021.1 |
201de48 (-1943) | Matthias Krack | Add Intel regression tester for 2021.3 | ||
8fcca8f (-1944) | OK | correct: 3462 / 3462; 36min | Tiziano Müller | pre-commit-install: fix install of golang shfmt pre-commit hook |
e00c209 (-1945) | OK | correct: 3462 / 3462; 38min | Fabian Ducry | Catch FULL_ALL in combination with ROTATION |
8ce8fc3 (-1946) | OK | correct: 3462 / 3462; 41min | Matthias Krack | Update CRAY arch files |
a1d9c92 (-1947) | Matthias Krack | Update arch file for the Intel regression tests | ||
6ddea4f (-1948) | Matthias Krack | Update CRAY arch files (PLUMED 2.7.2) | ||
b37f30e (-1949) | OK | correct: 3462 / 3462; 39min | Ole Schütt | Offload: Fix offload_mem_info for 32-bit architectures |
9562f6e (-1950) | abussy | GW2X| Optimized memory management + added journal refs | ||
e62d1b4 (-1951) | OK | correct: 3462 / 3462; 35min | Ole Schütt | Offload: Add timing ranges and mem_info |
bec3d8f (-1952) | Matthias Krack | Link to libfftw3_omp instead of libfftw3_threads | ||
c4a3850 (-1953) | Tiziano Müller | arch: update arch file for Eiger | ||
066971d (-1954) | Matthias Krack | Move to PLUMED 2.7.2; drop liblapack | ||
99b4f53 (-1955) | OK | correct: 3462 / 3462; 36min | Matthias Krack | Arch file building/using shared libraries only |
65f5350 (-1956) | OK | correct: 3462 / 3462; 36min | Matthias Krack | Fix output redirection with -o flag (#226) |
05d8a1e (-1957) | OK | correct: 3462 / 3462; 36min | Matthias Krack | Update arch file to libxc 5.1.5 |
cd42411 (-1958) | OK | correct: 3462 / 3462; 37min | Ole Schütt | benchmarks: Add diag_cu[72,144]_broy.inp (Marcella Iannuzzi) |
f82eaf3 (-1959) | Ole Schütt | precommit: Check file properties of all files again | ||
f8023de (-1960) | OK | correct: 3462 / 3462; 39min | Alfio Lazzaro | Remove DBCSR backend for dense matrix multiplications |
eeb0f8b (-1961) | Alfio Lazzaro | Use COSMA as fallback, if available | ||
8b101df (-1962) | OK | correct: 3463 / 3463; 35min | Juerg Hutter | xTB nonbonded: output information adjusted (#1596) |
6471ac7 (-1963) | OK | correct: 3463 / 3463; 36min | Frederick Stein | Do not compile fourth derivatives in LibXC (#1592) |
b423ccd (-1964) | OK | correct: 3463 / 3463; 38min | Juerg Hutter | Bug fix xTB nonbonded potential, reset regtests (#1593) |
3ce8905 (-1965) | OK | correct: 3463 / 3463; 35min | Frederick Stein | Bump to LibXC 5.1.5 |
69b8c2e (-1966) | OK | correct: 3463 / 3463; 35min | Frederick Stein | Fix communication in GPW-MP2 method |
5eaf864 (-1967) | Tiziano Müller | libint: use the libint_build_2eri/3eri from libint_f rather than the forward declared ones | ||
55d3731 (-1968) | OK | correct: 3463 / 3463; 37min | Tiziano Müller | scf: add MO occupation print stat command |
4542bbc (-1969) | Tiziano Müller | drop read_mo_set/write_mo_set interface in favour of direct function calls | ||
9158db1 (-1970) | Tiziano Müller | qs: allow -1 for ADDED_MOS to use all available without warning | ||
1cc7ec8 (-1971) | Tiziano Müller | Makefile: fallback to hostnamectl if hostname is unavailable | ||
f511d51 (-1972) | Tiziano Müller | precommit: fix check_file_properties | ||
5f69beb (-1973) | Tiziano Müller | toolchain: user env var filtering done in subshell | ||
b5a86d8 (-1974) | OK | correct: 3463 / 3463; 38min | Juerg Hutter | Coding conventions (#1581) |
c923b2c (-1975) | pclabaut | Fist: Add GAL21 forcefield | ||
7a55edd (-1976) | OK | correct: 3462 / 3462; 35min | Ole Schütt | Dashboard: Fix handling of DOS line breaks |
18c9b9b (-1977) | Ole Schütt | Dashboard: Fix host of hip-mi100 test | ||
50617a1 (-1978) | Juerg Hutter | Example for Feynman-Hibbs potential | ||
f51128f (-1979) | Juerg Hutter | xTB ghost particles, bug fix for xTB GENPOT | ||
7ecfcaa (-1980) | Juerg Hutter | Tip Scan module base implementation | ||
f17f2db (-1981) | OK | correct: 3459 / 3459; 35min | Ole Schütt | Dashboard: Add HIP tests |
28a9385 (-1982) | Dr. Mathieu Taillefumier | the CI seems to require -fPIE when compiling with hip | ||
043d63b (-1983) | Dr. Mathieu Taillefumier | Use hipHostMalloc on AMD GPUs | ||
af2d904 (-1984) | Dr. Mathieu Taillefumier | [toolchain] Add missing dflags when compiling grid_hip on AMD GPU | ||
aea13a4 (-1985) | Ole Schütt | Dashboard: Ignore DOS line breaks in reports | ||
a05a603 (-1986) | Ole Schütt | Docker: Use git checkout instead of reset | ||
2ff7a53 (-1987) | Ole Schütt | regtesting: Fix visible_gpu_devices | ||
14a0b91 (-1988) | OK | correct: 3459 / 3459; 41min | Matthias Krack | Update GNU arch file |
22a069d (-1989) | Matthias Krack | Retire Intel 18.0.5 regression test | ||
c86c1f9 (-1990) | Matthias Krack | Update Intel arch file | ||
5929cfd (-1991) | Ole Schütt | regtesting: Set HIP_VISIBLE_DEVICES | ||
22efd66 (-1992) | Ole Schütt | Toolchain: Add Dockerfile.hip_rocm | ||
c92d997 (-1993) | OK | correct: 3459 / 3459; 40min | Matthias Krack | Update GNU arch files |
adcf96d (-1994) | OK | correct: 3459 / 3459; 40min | Tiziano Müller | toolchain: bump cmake version |
0bd3020 (-1995) | Dr. Mathieu Taillefumier | Fix a bug during the initializing phase of sirius | ||
ecd5050 (-1996) | Dr. Mathieu Taillefumier | Fix boundary issue when running with mpi | ||
2eaa699 (-1997) | Dr. Mathieu Taillefumier | Update SIRIUS and dependencies | ||
11fd470 (-1998) | Dr. Mathieu Taillefumier | Fix inproper boundaries when spherical cutoff is applied | ||
5f06750 (-1999) | OK | correct: 3459 / 3459; 40min | Taillefumier Mathieu | [grid] Add hip backend |
8fffeb4 (-2000) | OK | correct: 3459 / 3459; 40min | Ole Schütt | benchmarks: Add MQAE_single_node.inp (Holly Judge) |
41436c4 (-2001) | Ole Schütt | Upgrade to MPI_THREAD_SERIALIZED | ||
c847329 (-2002) | Ole Schütt | Toolchain: Fix ELPA configure with OpenMPI | ||
fae8a30 (-2003) | Ole Schütt | Toolchain: Upgrade to OpenMPI 4.1.1 | ||
6ba799a (-2004) | OK | correct: 3459 / 3459; 40min | Matthias Krack | Use GPU kernel as default for ELPA |
3828162 (-2005) | Matthias Krack | Use ELPA without OpenMP on CRAY | ||
3bc57f4 (-2006) | Matthias Krack | Update arch files to latest ELPA release (2021.05.001) | ||
c758c43 (-2007) | Matthias Krack | Update arch files to latest ELPA release (2021.05.001) | ||
39cf524 (-2008) | OK | correct: 3459 / 3459; 43min | Ole Schütt | fm: Upgrade to ELPA 2021.05.001 and use GPU kernel by default |
c907169 (-2009) | OK | correct: 3459 / 3459; 40min | Tiziano Müller | arch: use MKL on Eiger to get a reliable executable |
ad39f48 (-2010) | Tiziano Müller | data: reformat some basissets/pseudos with the new linter | ||
b9bc74e (-2011) | Tiziano Müller | arch: make Eiger-gfortran load gcc/10.2.0 to workaround issues with the module system | ||
3c81dfb (-2012) | OK | correct: 3459 / 3459; 42min | Ole Schütt | Toolchain: Hardcode HIP_PLATFORM=nvidia for now |
ba4c83a (-2013) | OK | correct: 3459 / 3459; 40min | Ole Schütt | Toolchain: Add Dockerfile.hip_cuda |
3677360 (-2014) | Ole Schütt | Toolchain: Add Dockerfile.cuda | ||
d62620d (-2015) | Ole Schütt | Toolchain: Add HIP support | ||
dbd2db9 (-2016) | Ole Schütt | Docker: Freeze version of mypy | ||
997816f (-2017) | OK | correct: 3459 / 3459; 40min | Ole Schütt | Toolchain: Make Dockerfile.cuda_mkl cache-friendly |
f7ce24c (-2018) | Ole Schütt | Toolchain: Fix install_spglib.sh on Fedora | ||
706ccea (-2019) | Ole Schütt | Toolchain: Link in libz as dependency for HDF5 | ||
e2bdc4a (-2020) | OK | correct: 3459 / 3459; 40min | Ole Schütt | Toolchain: Towards static linking |
6dcb27d (-2021) | Ole Schütt | regtesting: Improve wrong result message | ||
2b4ca44 (-2022) | Juerg Hutter | Print reference point for TB dipole calculation. (#1553) | ||
3c386f5 (-2023) | OK | correct: 3459 / 3459; 42min | Juerg Hutter | PP and Basis Sets (#1551) |
d4a8230 (-2024) | OK | correct: 3459 / 3459; 41min | Ole Schütt | Regtests: Optimize TEST_DIRS order |
23844a3 (-2025) | Ole Schütt | Docker: Use new do_regtest.py for Cuda test | ||
bbd158e (-2026) | Ole Schütt | regtesting: Add do_regtest.py | ||
a6cabf1 (-2027) | Ole Schütt | grid: Avoid floating point exception when cell diagonal is zero | ||
50ea084 (-2028) | Ole Schütt | Toolchain: Add -g to nvcc flags | ||
1e5aa65 (-2029) | OK | correct: 3459 / 3459; 43min | Juerg Hutter | Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments (#1547) |
b0ba9b4 (-2030) | OK | correct: 3459 / 3459; 48min | Matthias Krack | Fix format |
863dc8c (-2031) | OK | correct: 3459 / 3459; 44min | Leopold Talirz | Update INSTALL.md |
827b6a0 (-2032) | Ole Schütt | Manual: Add 8.2 release | ||
310b7ab (-2033) | OK | correct: 3459 / 3459; 42min | Juerg Hutter | Remove extra force reset (#1542) |
646078c (-2034) | Matthias Krack | Update arch file (add COSMA) | ||
f32b6aa (-2035) | Matthias Krack | Update CRAY arch files (add COSMA) | ||
fd1f745 (-2036) | Juerg Hutter | CP2K functionals (#1539) | ||
8ad318d (-2037) | OK | correct: 3459 / 3459; 45min | Ole Schütt | COSMA: Switch to prefixed_pxgemm API and upgrade to v2.5.0 |
907ab74 (-2038) | Ole Schütt | Toolchain: Remove reflapack | ||
849fc25 (-2039) | Ole Schütt | Toolchain: Remove valgrind | ||
da5424e (-2040) | Ole Schütt | Toolchain: Build static libraries whenever possible | ||
94f88ab (-2041) | Matthias Krack | Update CRAY-XC50 arch file (add SIRIUS) | ||
75de681 (-2042) | Matthias Krack | Update CRAY-XC40 arch file (add SIRIUS) | ||
39a00b0 (-2043) | Hans Pabst | Toolchain: use MKL's ScaLAPACK and FFTW (#1537) | ||
948933f (-2044) | OK | correct: 3459 / 3459; 45min | Juerg Hutter | xTB nonbonded/halogen correction: correct output energies (parallel) (#1538) |
29a830f (-2045) | OK | correct: 3459 / 3459; 43min | Matthias Krack | Include SIRIUS into Intel regression tester |
57ffdb9 (-2046) | OK | correct: 3459 / 3459; 45min | Ole Schütt | offload: Add offload_set_device() routine |
e55398d (-2047) | Matthias Krack | Add SIRIUS to this test | ||
fd5cb2e (-2048) | Matthias Krack | Update library installation paths | ||
a2a494d (-2049) | Matthias Krack | Link with GFortran version of MKL library | ||
a2b5234 (-2050) | Matthias Krack | Add arch file for GNU with MKL | ||
6a2a929 (-2051) | OK | correct: 3459 / 3459; 44min | Matthias Krack | Use newer library versions for FFTW, LAPACK, and ScaLAPACK |
da7d6a4 (-2052) | OK | correct: 3459 / 3459; 46min | Ole Schütt | Dashboard: Disable fft-fpga-emulation tester |
0a6a80a (-2053) | Ole Schütt | Add missing OMP PARALLEL to sap_sort() | ||
4e2c386 (-2054) | Ole Schütt | NNP: Fix indexing in nnp_gradients | ||
6563a20 (-2055) | Matthias Krack | Update arch files to libxc 5.1.4 | ||
a3faa44 (-2056) | Matthias Krack | Use ScaLAPACK library for test case | ||
d1bae27 (-2057) | OK | correct: 3459 / 3459; 44min | Frederick Stein | Adjust arch files to removed SRLDA functional |
297fbb1 (-2058) | Frederick Stein | Bump LibXC to 5.1.4 | ||
779b36c (-2059) | Frederick Stein | Remove SRLDA functional | ||
4c6b92e (-2060) | Matthias Krack | Update CRAY arch files | ||
e0eae8a (-2061) | Ole Schütt | fm: Remove warning about ELPA GPU kernel | ||
c90232a (-2062) | Alfio Lazzaro | Add function to retrieve on node rank | ||
3131f98 (-2063) | Alfio Lazzaro | Fix typo | ||
a65e43c (-2064) | Alfio Lazzaro | Fix bugs/warnings reported by CCE | ||
5c92432 (-2065) | Alfio Lazzaro | CCE regtests based on PSMP | ||
7aaf9f9 (-2066) | Alfio Lazzaro | Remove unused __ACC macro | ||
ec5a166 (-2067) | Ole Schütt | Adjust tolerance of CH4-ADMMS-stress-tensor-analytical.inp | ||
210eac1 (-2068) | Ole Schütt | Stabilize QS/regtest-mp2-stress/H2_stress_num.inp | ||
c6c00d9 (-2069) | Ole Schütt | Stabilize ATOM/regtest-2/slater_7.inp | ||
cfbb1e6 (-2070) | Ole Schütt | arch: Use -fp-model strict for xc_sr_lda.F with Intel compiler | ||
12b22ca (-2071) | OK | correct: 3459 / 3459; 44min | Tiziano Müller | arch: add Eiger arch file |
d5546b1 (-2072) | Matthias Krack | Revise ELPA usage and printout | ||
e0b669f (-2073) | Matthias Krack | Use ELPA as default only for large matrices | ||
dceca61 (-2074) | OK | correct: 3459 / 3459; 44min | Ole Schütt | fm: Check success of elpa_deallocate |
167df3c (-2075) | Ole Schütt | fm: Fix error message when DSYEVD failes | ||
3bb007a (-2076) | Frederick Stein | Fix debug mode, some refactoring (#1514) | ||
b7d9803 (-2077) | OK | correct: 3459 / 3459; 44min | Matthias Krack | Simplify and clean code |
ce862d2 (-2078) | Matthias Krack | Reduce code replication | ||
c26d761 (-2079) | OK | correct: 3459 / 3459; 43min | Matthias Krack | Increment test type counter |
1385b08 (-2080) | Matthias Krack | Recover old test type | ||
0c4637b (-2081) | FAILED | correct: 3456 / 3459; wrong: 3; 44min | Matthias Krack | Update tests for revised MO information printout |
a6ffcce (-2082) | Matthias Krack | Enable printout of unoccupied MOs also with OT using the MO print section | ||
ac5f7b4 (-2083) | OK | correct: 3459 / 3459; 43min | Matthias Krack | Revise MO information printout |
927b34c (-2084) | OK | correct: 3459 / 3459; 44min | Matthias Krack | Recover line lost during cleaning of USE section |
8de0492 (-2085) | gsitaram | Parallelize the calculation of 2c integrals for RI with GPW using OpenMP | ||
2703552 (-2086) | OK | correct: 3459 / 3459; 44min | Ole Schütt | benchmarks: Add GW_PBE_4benzene.inp (Jan Wilhelm) |
dd9889f (-2087) | Matthias Krack | Add keyword EPS_CHECK_DIAG to global section | ||
d8b6a4f (-2088) | OK | correct: 3459 / 3459; 43min | Fabian Ducry | Enable printing of the real space representation of the KS and S matrices in runs with kpoints |
63dfad3 (-2089) | Matthias Krack | Fix undefined DFT+U variables (#1496) | ||
1f0e427 (-2090) | OK | correct: 3458 / 3458; 45min | Tiziano Müller | arch: add preliminary arch files for Isambard2 and Fugaku (#1494) |
7662057 (-2091) | OK | correct: 3458 / 3458; 43min | Ole Schütt | grid: Add explicit barrier before reduction in ref collocate |
5d1c1f8 (-2092) | Juerg Hutter | Warning and issues reported by CCE #1490 (#1492) | ||
708c4a5 (-2093) | OK | correct: 3458 / 3458; 43min | Alfio Lazzaro | Remove #error directive, not supported by vanilla FPP |
e5c23cb (-2094) | Alfio Lazzaro | Fix and change directive error if OpenMP flag is missing | ||
ec1cf92 (-2095) | Matthias Krack | Fix line truncation | ||
aa88a19 (-2096) | Matthias Krack | Enable forces calculation for the DFT+U method Lowdin | ||
2da74a0 (-2097) | OK | correct: 3458 / 3458; 44min | Ole Schütt | pw: Set offload device |
0507888 (-2098) | Ole Schütt | offload: Unify active device selection | ||
20acf74 (-2099) | Matthias Krack | Use precomputed transformation matrices | ||
167e8d9 (-2100) | Matthias Krack | Use precomputed spherical harmonics | ||
7c171ef (-2101) | Matthias Krack | Remove unused transformation matrices | ||
604ba03 (-2102) | Ole Schütt | grid: Fix argument shape in grid_api.F | ||
6d3a0ae (-2103) | OK | correct: 3458 / 3458; 43min | Ole Schütt | grid: Migrate GPU backend to offload_buffer |
1f2f64c (-2104) | Ole Schütt | pw: Use offload_buffer for grid memory | ||
153ed92 (-2105) | Ole Schütt | Turn grid_buffer into a generic offload_buffer | ||
a278c7a (-2106) | Leopold Talirz | switch XOPEN_SOURCE => POSIX_C_SOURCE | ||
b85e6a7 (-2107) | Leopold Talirz | add missing libint requirement to test | ||
36754bb (-2108) | OK | correct: 3458 / 3458; 44min | Ole Schütt | grid: Fix icc warnings |
50d0dad (-2109) | Ole Schütt | grid: Fix unroll pragmas ignored by icc | ||
0cd1d52 (-2110) | Ole Schütt | Dashboard: Fix off-by-one | ||
3a58b06 (-2111) | Matthias Krack | Remove unused routines | ||
02afcf5 (-2112) | Matthias Krack | Fix transformation spherical to Cartesian orbitals (#1335) | ||
835d672 (-2113) | OK | correct: 3458 / 3458; 43min | Juerg Hutter | fix(?) access to undefined reference nb_rep. (#1449) (#1475) |
4ceb55d (-2114) | OK | correct: 3458 / 3458; 44min | Ole Schütt | grid: Refactor GPU backend |
85ec19c (-2115) | OK | correct: 3458 / 3458; 43min | Leopold Talirz | Adjust tolerance of QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp (#1470) |
913c70a (-2116) | Juerg Hutter | dipole update TB (minor, still problems with PBC) (#1473) | ||
41f9c21 (-2117) | OK | correct: 3458 / 3458; 44min | Juerg Hutter | remove debug code (#1471) |
a4ef93f (-2118) | Juerg Hutter | Fix some recent issues (#1469) | ||
3bec98f (-2119) | Martin Brehm | Small Voronoi Changes II (#1466) | ||
264012e (-2120) | OK | correct: 3457 / 3457; 44min | Matthias Krack | Update to libvori-210412 (Martin Brehm) |
698c030 (-2121) | Matthias Krack | Use libvori-210412 for toolchain (Martin Brehm) | ||
4936efa (-2122) | Ole Schütt | grid: Create task list after rank reordering | ||
8f7d060 (-2123) | OK | correct: 3457 / 3457; 45min | Ole Schütt | Dashboard: Various touch ups |
94e92db (-2124) | Ole Schütt | Docker: Simplify test_python.sh, include mypy, and test dashboard | ||
ae7aaee (-2125) | Ole Schütt | Dashboard: Add Python type annotations | ||
49738ec (-2126) | Matthias Krack | Tighten tolerance for check_diag again | ||
1b840ad (-2127) | OK | correct: 3457 / 3457; 43min | Matthias Krack | Update CRAY arch files (LIBXC 5.1.3) |
e586fb1 (-2128) | Matthias Krack | Update arch files to LIBXC version 5.1.3 | ||
5b32b9a (-2129) | OK | correct: 3457 / 3457; 43min | Ole Schütt | grid: Remove grid layouts from collocate/integrate calls |
54572e2 (-2130) | Ole Schütt | grid: Store grid layouts in CPU task list | ||
d0217b8 (-2131) | Ole Schütt | grid: Store grid layouts in GPU task list | ||
aec2090 (-2132) | Ole Schütt | grid: Store grid layouts in REF task list | ||
835153a (-2133) | Ole Schütt | grid: Pass grid layout when creating task list | ||
c89fb92 (-2134) | Ole Schütt | Dashboard: Use f-strings and write separate data file for each plot | ||
50ea654 (-2135) | Ole Schütt | bechmarks: Reduce length of timings report | ||
028e7b8 (-2136) | OK | correct: 3457 / 3457; 44min | Matthias Krack | Relax tolerance slightly |
db45fe5 (-2137) | Matthias Krack | Add ARM64 (AArch64) regression tester (gnu 10.2.1) | ||
8e73992 (-2138) | OK | correct: 3457 / 3457; 44min | Frederick Stein | Bump LibXC to 5.1.3 (#1447) |
b7f0d6a (-2139) | Matthias Krack | Use ScaLAPACK as default library for diagonalization even if ELPA is available (see #1444) | ||
3f6ef6b (-2140) | Matthias Krack | Add missing * | ||
a48eb12 (-2141) | Matthias Krack | Update QUIP to b4336484fb65b0e73211a8f920ae4361c7c353fd (update_fox) | ||
eea2a4b (-2142) | Matthias Krack | make pretty | ||
0dcdad8 (-2143) | Matthias Krack | Enable toolchain built with arm64 (aarch64) | ||
96730a2 (-2144) | Matthias Krack | Avoid error message for existing folder | ||
fd98e12 (-2145) | OK | correct: 3457 / 3457; 44min | Ole Schütt | grid: Vectorize inner loop of general kernel via Mathieu's trick |
22c62e2 (-2146) | OK | correct: 3457 / 3457; 44min | Matthias Krack | Disable omp simd directives for older Intel and GNU compiler versions |
0ed8c19 (-2147) | OK | correct: 3457 / 3457; 46min | Matthias Krack | Relax tolerance for abort and add warning level in check_diag |
3b4152c (-2148) | Matthias Krack | Fix INTENT attribute | ||
8bcee93 (-2149) | Matthias Krack | Fix hardcoded unit number | ||
20c7252 (-2150) | Matthias Krack | Sort suppressions | ||
69a2ec3 (-2151) | Dr. Mathieu Taillefumier | Fix another icc warning | ||
0fd8515 (-2152) | OK | correct: 3457 / 3457; 43min | Matthias Krack | Update CRAY arch files |
d05fc2a (-2153) | Matthias Krack | Add openmp-simd compiler flag to arch files | ||
b0d48d2 (-2154) | Dr. Mathieu Taillefumier | suppress the nontemporal statement | ||
e9158cb (-2155) | Matthias Krack | Disable inlining until the issue #1434 is resolved | ||
e7dc1a9 (-2156) | Matthias Krack | Use proper pragma for Intel compiler | ||
d517eac (-2157) | Matthias Krack | Enable check_diag for all eigensolver routines | ||
6f64791 (-2158) | Dr. Mathieu Taillefumier | Fix intel compiler warnings. | ||
b81463b (-2159) | OK | correct: 3457 / 3457; 44min | Tiziano Müller | start: show warning when using __ACCELERATE and VECLIB_MAXIMUM_THREADS not set |
3a74a97 (-2160) | Tiziano Müller | data/ALL_POTENTIALS: fix missing 0 for number of local parts for Ca..I | ||
791da53 (-2161) | OK | correct: 3457 / 3457; 46min | Ole Schütt | Dashboard: Add Cuda performance test |
3481091 (-2162) | Ole Schütt | Docker: Add Cuda performance test | ||
d725af4 (-2163) | Ole Schütt | grid: Remove code duplication of grid_process_vab.h | ||
1514939 (-2164) | OK | correct: 3457 / 3457; 43min | Ole Schütt | Docker: Exclude toolchain from coverage report |
37dca4f (-2165) | Ole Schütt | grid: Performance tweaks for GPU (Mathieu Taillefumier) | ||
814da85 (-2166) | Ole Schütt | grid: Fix wrong results on Volta due to thread divergence | ||
79d1c86 (-2167) | dependabot[bot] | Bump jinja2 from 2.11.2 to 2.11.3 in /tools/precommit | ||
2758855 (-2168) | OK | correct: 3457 / 3457; 43min | Ole Schütt | grid: Add optimized branches for lp <= 2 to GPU kernels |
02c8099 (-2169) | Matthias Krack | Add three Intel regression tests | ||
b887631 (-2170) | Matthias Krack | Update Intel arch files | ||
11f9f11 (-2171) | Ole Schütt | grid: Speedup GPU integrate kernel by keeping cxyz in L1 cache | ||
6d312f7 (-2172) | OK | correct: 3457 / 3457; 43min | Ole Schütt | grid: Use macros for counter dimensions |
6ab7065 (-2173) | Ole Schütt | grid: Fix out-of-bounds access in grid_library_counter_add | ||
38be7c2 (-2174) | Ole Schütt | grid: Assert that max number of threads | ||
1f5bbc4 (-2175) | OK | correct: 3457 / 3457; 44min | Taillefumier Mathieu | grid: Remove the hybrid CPU/GPU backend |
e7c2bc7 (-2176) | Ole Schütt | Adjust threshold of QS/regtest-gpw-8/si8_broy_dav_t300.inp | ||
e162fee (-2177) | Ole Schütt | Dashboard: Allow for empty lines in TEST_FILES | ||
082dac6 (-2178) | Ole Schütt | Adjust threshold of simple_non-ortho_grid_dgemm.inp | ||
6c97260 (-2179) | Ole Schütt | Rename tests from regtest-grid/Ar to regtest-grid/simple | ||
424cee8 (-2180) | OK | correct: 3457 / 3457; 44min | Ole Schütt | grid: Move tests from LIBTEST into QS/regtest-grid |
dc07142 (-2181) | Matthias Krack | Update grid references | ||
c1d2007 (-2182) | Matthias Krack | Update test results for regtest-grid | ||
3ec27e9 (-2183) | Matthias Krack | Update references | ||
40406cd (-2184) | Matthias Krack | Add regression test inputs for the &GRID section | ||
8e96cf2 (-2185) | Matthias Krack | Increase opt level | ||
4dfd2de (-2186) | Dr. Mathieu Taillefumier | call dgemv_, etc... fortran functions instead of cblas equivalent | ||
b7033f1 (-2187) | Dr. Mathieu Taillefumier | Forces were not calculated when running with one unique thread | ||
11e7f6d (-2188) | OK | correct: 3449 / 3449; 46min | Dr. Mathieu Taillefumier | fix memory leaks |
a695227 (-2189) | Dr. Mathieu Taillefumier | aligned_alloc requires the allocated size to be a multiple of the alignment. Replace by malloc and grid_allocate_scratch() | ||
3359402 (-2190) | OK | correct: 3449 / 3449; 43min | Ole Schütt | Docker: Remove test_scaling, it got replaced by test_performance |
9df1a6f (-2191) | Ole Schütt | Dashboard: Remove gcc6 because of issue #1203 | ||
a26a197 (-2192) | Ole Schütt | Adjust tolerance of QS/regtest-rel/h2o-4.inp | ||
6a330cd (-2193) | Ole Schütt | Remove tabs and trailing spaces | ||
dda7d1a (-2194) | Ole Schütt | Refactor conventions/analyse_src.py into precommit/check_file_properties.py | ||
87ec159 (-2195) | FAILED | correct: 3448 / 3449; wrong: 1; 44min | Matthias Krack | Update CRAY arch files (LIBXC and LIBVORI) |
16d1cb4 (-2196) | Ole Schütt | Fix remaining shellcheck errors | ||
1f7f036 (-2197) | Ole Schütt | Toolchain: Ignore shellcheck errors for now | ||
019b66e (-2198) | Ole Schütt | precommit: Enable shellcheck for all .sh files | ||
a9dabe7 (-2199) | Ole Schütt | Conventions: Check for tab characters | ||
b0d2eed (-2200) | Hans Pabst | Introduced, exported, and triggered citation for LIBXSMM's primary/initial publication (#1407) | ||
ba9cc34 (-2201) | FAILED | correct: 3448 / 3449; wrong: 1; 43min | Hans Pabst | Removed tab character (we should have pre-commit hook checking this). |
45d9d5e (-2202) | Hans Pabst | Fixed error in script (caught by shfmt but not turned into "failed" state). | ||
41c7a35 (-2203) | FAILED | correct: 3448 / 3449; wrong: 1; 45min | Juerg Hutter | xTB/DFTB stress tensor with efield (#1405) |
7743848 (-2204) | FAILED | correct: 3444 / 3445; wrong: 1; 46min | Ole Schütt | grid: Vectorize inner loop of ortho kernel with intrinsics |
35a3e30 (-2205) | Ole Schütt | grid: Half simultaneously processed points in ortho kernel | ||
d937a28 (-2206) | Ole Schütt | grid: Swap dimensions of pol array in ortho kernel | ||
815d048 (-2207) | Dr. Mathieu Taillefumier | calculation of the subblock was incorrect when the destination grid is split | ||
75914ce (-2208) | Dr. Mathieu Taillefumier | spla was not compiled by default when is sirius is | ||
27414a6 (-2209) | Dr. Mathieu Taillefumier | Combine non-orthorhombic corrections in the xz and yz planes | ||
f84d0fc (-2210) | Dr. Mathieu Taillefumier | fix a bug when extracting a block | ||
f8c1164 (-2211) | OK | correct: 3445 / 3445; 44min | Frederick Stein | Fix bugs in LibXC interface (#1404) |
48a9b3d (-2212) | OK | correct: 3444 / 3444; 43min | Matthias Krack | Match file and project name |
f9f062c (-2213) | Matthias Krack | Fix typo in project name | ||
0cec429 (-2214) | Matthias Krack | Adjust tolerance | ||
c11a897 (-2215) | Matthias Krack | Fix SCF parameters of another test | ||
d890451 (-2216) | Matthias Krack | Fix SCF parameters for proper convergence | ||
bbb7768 (-2217) | Matthias Krack | Stabilize test input numerically | ||
7e3e805 (-2218) | OK | correct: 3444 / 3444; 45min | Ole Schütt | Docker: Fix missing timings in plot_performance.py |
10fef1b (-2219) | Matthias Krack | Update arch files to LIBXC 5.1.2 | ||
f2d2751 (-2220) | OK | correct: 3444 / 3444; 45min | Ole Schütt | Docker: Plot OpenMP timings individually instead of their ratio |
ab1ce60 (-2221) | Frederick Stein | tests: Accelerate some more regtests | ||
0da9186 (-2222) | Frederick Stein | Tests: Accelerate LibXC regtests | ||
48a25cb (-2223) | Frederick Stein | Bump LibXC to 5.1.2 | ||
a3c0186 (-2224) | Frederick Stein | LibXC: Add section for every functional | ||
439702f (-2225) | OK | correct: 3444 / 3444; 46min | Ole Schütt | Toolchain: Do not cache NPROCS |
9d8cd25 (-2226) | OK | correct: 3444 / 3444; 44min | Hans Pabst | Fixed spelling issues/typos. |
efd8891 (-2227) | OK | correct: 3444 / 3444; 45min | Matthias Krack | Update headline and prettify |
6da7695 (-2228) | Matthias Krack | Move line | ||
14984e9 (-2229) | Matthias Krack | Accelerate test | ||
065e2b7 (-2230) | Matthias Krack | Add another unit conversion test | ||
0df64db (-2231) | Matthias Krack | Add newline in output format | ||
1ca3b7d (-2232) | Matthias Krack | Add another LIBVORI test input | ||
699782b (-2233) | Matthias Krack | Fix unit conversion | ||
8be8001 (-2234) | Matthias Krack | Enable the explicit definition of atomic radii for each atomic kind | ||
d186206 (-2235) | Hans Pabst | An empty signature in C is variadic and can take any kind/number of arguments; apply void-signature. | ||
13a1425 (-2236) | Hans Pabst | Removed duplicated call to dbcsr_init_lib. | ||
7ba29c8 (-2237) | Hans Pabst | Fixed compiler warnings. | ||
21a7ae4 (-2238) | Ole Schütt | grid: Fix build issues related to unroll pragma | ||
4b0df70 (-2239) | OK | correct: 3443 / 3443; 46min | Ole Schütt | Remove tools/autotune_grid |
b7bb701 (-2240) | Ole Schütt | grid: Force compiler to generate branches for low values of lp | ||
ada15fe (-2241) | OK | correct: 3443 / 3443; 44min | Ole Schütt | grid: Optimize ortho kernels for low values of lp |
bf44d50 (-2242) | Ole Schütt | grid: Allow for standalone build without Cuda | ||
639828a (-2243) | Matthias Krack | Set vdW radius of Sc to available literature value | ||
1e604d9 (-2244) | Matthias Krack | Compress write statement | ||
c38c6ff (-2245) | Matthias Krack | Clear deprecated keyword POTENTIAL_TYPE | ||
ff6da53 (-2246) | Matthias Krack | Reset reference values because of updated vdW radii | ||
bf480f7 (-2247) | Matthias Krack | Retrieve missing vdW radii from metallic radii | ||
284bbd9 (-2248) | Matthias Krack | Update references due to changen vdW radii | ||
5724b7b (-2249) | Matthias Krack | Metallic radii added and vdW radii updated | ||
b3acbca (-2250) | OK | correct: 3443 / 3443; 46min | Ole Schütt | Dashboard: Add artifacts link for perf-openmp |
8a766b7 (-2251) | Ole Schütt | Dashboard: Fix order of plots | ||
3f85c3c (-2252) | Ole Schütt | Docker: Add QS_single_node to performance test | ||
1b4bb1d (-2253) | OK | correct: 3443 / 3443; 42min | Ole Schütt | grid: Use efficient OpenMP tree reduction after collocate |
522da0e (-2254) | Ole Schütt | grid: Avoid re-allocation of thread-local storage | ||
6edc4f8 (-2255) | Ole Schütt | grid: OpenMP parallelize over blocks instead of tasks | ||
122ed37 (-2256) | OK | correct: 3443 / 3443; 44min | Matthias Krack | Adjust tolerance and improve usage description |
a130d97 (-2257) | OK | correct: 3443 / 3443; 42min | Ole Schütt | Docker: Install golang for Python test |
7b71083 (-2258) | Ole Schütt | Motion: Use existing printkey for space group output | ||
9e72863 (-2259) | Matthias Krack | Allow overwriting of MD time step from DCD header | ||
02f2ba0 (-2260) | OK | correct: 3443 / 3443; 44min | cazade | Fixing spelling mistakes in keywords description. |
c1bd340 (-2261) | OK | correct: 3443 / 3443; 42min | pcazade | motion: Add better descriptions to space group related keywords |
8528f3c (-2262) | OK | correct: 3443 / 3443; 44min | Ole Schütt | Dashboard: Add OpenMP performance test |
df81484 (-2263) | Ole Schütt | Dashboard: Reorder tests by average freshness | ||
43a6627 (-2264) | Ole Schütt | Docker: Add performance test | ||
cfa865b (-2265) | Ole Schütt | benchmark: Add H2O with non-orthorhombic cell | ||
a538c74 (-2266) | OK | correct: 3443 / 3443; 43min | pcazade | motion: Add space group symmetry |
830132c (-2267) | Ole Schütt | Add shfmt to .pre-commit-config.yaml | ||
d59a3ad (-2268) | Ole Schütt | Format all shell scripts | ||
2e2218d (-2269) | Ole Schütt | precommit: Add shfmt to format shell scripts | ||
1a5f6ed (-2270) | Ole Schütt | Spack: Fix variants config | ||
01f9494 (-2271) | OK | correct: 3439 / 3439; 45min | Ole Schütt | Toolchain: Reword description of SPLA |
7a0fd3c (-2272) | Ole Schütt | Toolchain: Compile SPLA only when MPI is available | ||
49c2a23 (-2273) | OK | correct: 3439 / 3439; 43min | Ole Schütt | ARCH: Enable debug symbols in minimal.sdbg |
2f51ec8 (-2274) | Matthias Krack | Add consistency checks to dumpdcd | ||
c114b68 (-2275) | Matthias Krack | Print cell information in XMOL comment line | ||
3b8cce1 (-2276) | Ole Schütt | Adjust tolerance of QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp | ||
d584df3 (-2277) | Ole Schütt | ELPA: Fix AUTO kernel resolution | ||
0045df2 (-2278) | Dr. Mathieu Taillefumier | Updated SIRIUS to latest official version | ||
02bf815 (-2279) | OK | correct: 3439 / 3439; 44min | Matthias Krack | Sync GTH PP database file with cp2k-data project |
055347f (-2280) | OK | correct: 3439 / 3439; 44min | Tiziano Müller | grid: use strlcpy_c2f to convert C-strings |
4af8bba (-2281) | Tiziano Müller | move strncpy_c2f to string_utils as strlcpy_c2f | ||
071ea50 (-2282) | OK | correct: 3439 / 3439; 43min | Matthias Krack | Adjust tolerance |
b273054 (-2283) | OK | correct: 3439 / 3439; 43min | Ole Schütt | ELPA: Fix AUTO kernel and support non-OpenMP library version |
7811d4c (-2284) | Ole Schütt | Always flush during CPABORT | ||
b46cc81 (-2285) | Ole Schütt | Machine: Merge machine_posix.f90 into machine.F | ||
7162243 (-2286) | OK | correct: 3439 / 3439; 45min | Ole Schütt | ELPA: Refactor kernel selection, do not yet use GPU automatically. |
2014c37 (-2287) | Ole Schütt | Toolchain: Use -l instead of path to link MKL | ||
af132e5 (-2288) | Ole Schütt | Toolchain: Fix ELPA with Cuda | ||
9555b69 (-2289) | Ole Schütt | Docker: Enable ELPA with Cuda | ||
ad45b9e (-2290) | David M. Rogers | Update install_openmpi.sh | ||
67219d0 (-2291) | OK | correct: 3439 / 3439; 43min | Ole Schütt | INSTALL.md: Add note about supported library versions |
20240d6 (-2292) | Ole Schütt | INSTALL.md: Add note about MPICH with GCC 10 | ||
60f79c0 (-2293) | Ole Schütt | INSTALL.md: Remove language about non-OpenMP builds | ||
c565471 (-2294) | Ole Schütt | Machine: Enable flushing by default | ||
b603aa7 (-2295) | OK | correct: 3439 / 3439; 41min | Tiziano Müller | xc: fix unused dummy arg when building without __LIBXC |
7969669 (-2296) | Tiziano Müller | force_env/qs_env: drop POINTER where possible for getter/setter | ||
13ef884 (-2297) | Tiziano Müller | kpoint_types: remove POINTER spec from dummy arguments | ||
73ecce9 (-2298) | Tiziano Müller | subsys: remove POINTER spec from dummy arguments | ||
fd041f4 (-2299) | Tiziano Müller | input: drop POINTER for sections in output/logkey routines | ||
62f322b (-2300) | OK | correct: 3439 / 3439; 43min | Matthias Krack | Update CRAY arch files |
502635d (-2301) | OK | correct: 3439 / 3439; 43min | Juerg Hutter | Issue #1332 (#1344) |
5a03381 (-2302) | OK | correct: 3439 / 3439; 43min | Ole Schütt | XAS: Fix instability in MO occupation on i386 |
7930cd5 (-2303) | Ole Schütt | Adjust threshold of cell_opt_direct_cg_gold.inp | ||
46f1fb8 (-2304) | Ole Schütt | Fist: Fix instability in neighbor list on i386 | ||
c2e23c5 (-2305) | OK | correct: 3439 / 3439; 42min | Frederick Stein | data: Fix EMSL_BASIS_SETS (#1341) |
d7da021 (-2306) | OK | correct: 3439 / 3439; 43min | Matthias Krack | Update regtest arch files to ELPA 2020.11.001 |
af966bf (-2307) | OK | correct: 3439 / 3439; 43min | Matthias Krack | Update regtest arch files to libxc 5.1.0 |
95f272d (-2308) | Ole Schütt | Adjust threshold of QS/regtest-kp-1/c_dos.inp | ||
e6bf216 (-2309) | Ole Schütt | Docker: Fix pdbg test | ||
5b64194 (-2310) | OK | correct: 3439 / 3439; 43min | Ole Schütt | Toolchain: Upgrade to ELPA 2020.11 |
ab330fd (-2311) | Ole Schütt | Toolchain: Remove Python2 | ||
4ed336f (-2312) | OK | correct: 3439 / 3439; 43min | Frederick Stein | Libxc 5.1 (#914) |
0e7db3d (-2313) | Juerg Hutter | Improve valence electron test (#1333) | ||
93cf90d (-2314) | Juerg Hutter | #1293 and #1327 (#1331) | ||
8a5b25a (-2315) | OK | correct: 3437 / 3437; 42min | Ole Schütt | Toolchain: Split into stages to simplify Dockerfile |
e3b7457 (-2316) | OK | correct: 3437 / 3437; 43min | Tiziano Müller | toolchain: ensure plumed picks up MKL (if enabled) and the right GSL |
b87c1ca (-2317) | Tiziano Müller | toolchain: install plumed after gsl to ensure plumed favors our gsl over a system-provided | ||
ab10ac5 (-2318) | FX Coudert | Fix CFLAGS on Darwin, misc arch changes (#1324) | ||
cde40c9 (-2319) | OK | correct: 3437 / 3437; 44min | Tiziano Müller | elpa: enable OMP threading when called from non-parallel regions |
f5b2f9c (-2320) | Tiziano Müller | grid/hybrid: memalign -> aligned_alloc in CUDA path | ||
5a4d030 (-2321) | Christoph Schran | NNP: Fix non-explicit SUM_FORCE printing | ||
42512f7 (-2322) | OK | correct: 3437 / 3437; 44min | Francois-Xavier Coudert | Darwin arch files work on Intel and ARM |
e934a20 (-2323) | OK | correct: 3437 / 3437; 40min | Juerg Hutter | Possible fixes for #1289 #1292 # 1293 (#1309) |
f07f618 (-2324) | OK | correct: 3437 / 3437; 45min | Juerg Hutter | Initial guess based on standard core definitions. (#1308) |
c37d3a3 (-2325) | OK | correct: 3437 / 3437; 44min | abussy | XAS_TDP| corrected bug in open-shell SOC |
4139ab6 (-2326) | OK | correct: 3437 / 3437; 43min | Tiziano Müller | grid: use C11s aligned_alloc instead of deprecated memalign |
4b15cc9 (-2327) | OK | correct: 3437 / 3437; 43min | Tiziano Müller | pre-commit: fix version for markdownlint, update pre-commit basic hooks |
b6a44eb (-2328) | OK | correct: 3437 / 3437; 43min | Matthias Krack | Comment libMaxwell section until it will be available |
a4ce286 (-2329) | Matthias Krack | Update links for libvori | ||
dc262fe (-2330) | OK | correct: 3437 / 3437; 43min | Frederick Stein | XC: Fix undefined array access (#1294) |
195e2a7 (-2331) | OK | correct: 3437 / 3437; 45min | fbrieuc | PINT: Fix conserved quantity in PINT-RPMD restart |
9087204 (-2332) | OK | correct: 3437 / 3437; 44min | Leopold Talirz | docs: add hint for external potential |
0a6902e (-2333) | OK | correct: 3437 / 3437; 42min | Ole Schütt | grid: Fix Intel compiler warnings |
b13ea50 (-2334) | Dr. Mathieu Taillefumier | Fix compilation warnings with icc | ||
4bd7640 (-2335) | Juerg Hutter | Atomic occupation for initial guess (#1285) | ||
e3efdee (-2336) | OK | correct: 3437 / 3437; 44min | Matthias Krack | Update Intel arch files |
2a2d694 (-2337) | OK | correct: 3437 / 3437; 43min | Ole Schütt | Remove COPYRIGHT file because it's redundant and confuses GitHub |
3a18b80 (-2338) | Matthias Krack | Update GNU arch files | ||
62e4ad5 (-2339) | Matthias Krack | Arch file for a static generic x86-64 CP2K binary (GNU) | ||
c849e1f (-2340) | Juerg Hutter | Fixed: calculate_vxc_atom dereferences disassociated pointer (#1271) (#1277) | ||
9b830ad (-2341) | OK | correct: 3437 / 3437; 45min | Ole Schütt | update to 2021 |
2285224 (-2342) | OK | correct: 3437 / 3437; 43min | Ole Schütt | Increment CP2K development version number |
0b61f2f (-2343) | OK | correct: 3437 / 3437; 47min | Ole Schütt | INSTALL.md: Remove obsolete --enable-omp option (Asdrubal Lozada) |
f4744a6 (-2344) | Juerg Hutter | Remove get NATOM from build_overlap_matrix_low (#1264) | ||
c6a7f7c (-2345) | OK | correct: 3437 / 3437; 44min | Ole Schütt | libvori: Set default print level to OFF |
2d3b478 (-2346) | Ole Schütt | Docker: Skip libvori/libbqb in farming test | ||
eaca94d (-2347) | Matthias Krack | Update arch files for libvori 201229 | ||
c55fcb5 (-2348) | OK | correct: 3437 / 3437; 42min | Ole Schütt | libvori: Disable floating point traps |
9c194fa (-2349) | Ole Schütt | Adjust threshold of regtest-almo-2/ion-pair.inp | ||
212b41d (-2350) | Ole Schütt | Toolchain: Add libvori to Dockerfile | ||
ddcb84e (-2351) | Ole Schütt | Adjust threshold of regtest-hfx-ri/H2O-hfx-coulomb.inp | ||
d2f02a0 (-2352) | Ole Schütt | Toolchain: Re-enable libvori in Dockerfile.ubuntu_nompi | ||
acd2682 (-2353) | Ole Schütt | Toolchain: Upgrade to libvori 201229 | ||
624ec84 (-2354) | OK | correct: 3435 / 3435; 42min | Ole Schütt | Toolchain: Disable libvori in Dockerfile.ubuntu_nompi |
502e97e (-2355) | OK | correct: 3435 / 3435; 43min | Matthias Krack | Update to libvori 201228 |
b3f54e0 (-2356) | OK | correct: 3435 / 3435; 43min | Ole Schütt | Adjust 2 thresholds in LIBTEST |
4da8f10 (-2357) | Ole Schütt | grid: Explicitly set num_threads in grid_library_init | ||
7e00210 (-2358) | Ole Schütt | Add build time error for missing OpenMP | ||
7c2fe69 (-2359) | OK | correct: 3435 / 3435; 41min | Ole Schütt | grid: Add simple coalesced group reduction |
03c98dd (-2360) | Ole Schütt | Adjust 3 thresholds in regtest-gapw-4 and regtest-gpw-6-2 | ||
f4d1afe (-2361) | OK | correct: 3435 / 3435; 45min | Matthias Krack | Switch to libvori 201224 |
14d32d5 (-2362) | OK | correct: 3435 / 3435; 44min | Matthias Krack | Update arch files to libvori201223b |
8a762a4 (-2363) | Tiziano Müller | update libvori, use MERGE idiom for LOGICAL->INT conversion, use CPABORT/CPWARN | ||
82dfb0d (-2364) | OK | correct: 3435 / 3435; 44min | Ole Schütt | grid: Use coalesced group reduction only with Cuda 11+ |
c2d8b10 (-2365) | Ole Schütt | grid: Add GPU backend to stats | ||
9ecfabf (-2366) | Ole Schütt | grid: Touch up validation | ||
70aa981 (-2367) | Matthias Krack | Update arch files for new libvori | ||
baca8c7 (-2368) | OK | correct: 3435 / 3435; 43min | Martin Brehm | libvori: call finalize and allow user to overwrite data files |
84d0838 (-2369) | Tiziano Müller | toolchain: bump libvori | ||
90c83fd (-2370) | OK | correct: 3435 / 3435; 43min | Tiziano Müller | toolchain: bump libvori |
d46981b (-2371) | OK | correct: 3435 / 3435; 43min | Matthias Krack | Use iso_c_binding constant instead of preprocessor flag |
70852bd (-2372) | cschran | NNP: Fix variable cell handling | ||
3cec27d (-2373) | Ole Schütt | grid: Exclude QS/regtest-gpw-1/Ar-3.inp from GPU tests | ||
cce0933 (-2374) | Ole Schütt | grid: Add multi-GPU support to GPU backend | ||
4393574 (-2375) | Ole Schütt | grid: Add integrate to GPU backend | ||
dfdbf5b (-2376) | Ole Schütt | grid: Add validate for integrate | ||
7fa3a85 (-2377) | OK | correct: 3434 / 3434; 43min | Ole Schütt | Speedup tests/QS/regtest-ec/2H2O_ecmao2.inp |
411e5ce (-2378) | OK | correct: 3434 / 3434; 45min | Matthias Krack | Add another comment |
986210c (-2379) | Matthias Krack | Enable libpexsi usage on arm based systems | ||
b54b177 (-2380) | Matthias Krack | Add -D__ARM flag for arm systems | ||
149aa44 (-2381) | Matthias Krack | Update time stamp | ||
05c2885 (-2382) | Matthias Krack | Enable QUIP library with arm | ||
6a140f9 (-2383) | OK | correct: 3434 / 3434; 45min | Ole Schütt | grid: Add unittest for integrate |
1cdba5c (-2384) | Ole Schütt | grid: Fix compilation | ||
cb8608c (-2385) | Ole Schütt | Adjust thresholds of H2O-qmmm-gauss-6.inp and H2O-langevin-1.inp | ||
7c1f327 (-2386) | OK | correct: 3434 / 3434; 42min | Ole Schütt | grid: Fix compilation and conventions |
6964239 (-2387) | OK | correct: 3434 / 3434; 43min | Max Rossmannek | Bug-fixes and upgrades to the Active Space Module |
5bf4af4 (-2388) | OK | correct: 3408 / 3408; 43min | Ole Schütt | Toolchain: Remove ELPA from requirements of SIRIUS |
b022a01 (-2389) | Matthias Krack | Update arch files | ||
021e5ac (-2390) | Dr. Mathieu Taillefumier | Version of integrating a list of gaussian pairs with dgemm | ||
e09b9ef (-2391) | Dr. Mathieu Taillefumier | refactoring, minor improvements, integrate gpu | ||
1785898 (-2392) | Dr. Mathieu Taillefumier | small optimizations | ||
6e2783a (-2393) | Frederick Stein | QS: Add scaling factor for the rVV10 dispersion correction (#1226) | ||
f213cf7 (-2394) | Tiziano Müller | docker: update lcov to 1.15 | ||
3371bca (-2395) | Tiziano Müller | toolchain/cmake: bump version to 3.18.5 | ||
cd173a9 (-2396) | Tiziano Müller | exts: update dbcsr to v2.1.0 | ||
14cc575 (-2397) | OK | correct: 3408 / 3408; 41min | Tiziano Müller | toolchain: install SIRIUS deps conditionally |
926e867 (-2398) | Ole Schütt | grid: Calculate virial only when needed | ||
0ff2dac (-2399) | OK | correct: 3408 / 3408; 42min | dependabot[bot] | build(deps): bump ini from 1.3.5 to 1.3.8 in /tools/precommit |
8c64c6e (-2400) | OK | correct: 3408 / 3408; 42min | Juerg Hutter | Fix initialization for GRB ATOM with n=0 (#1216) |
8458bfe (-2401) | FAILED | correct: 3407 / 3408; failed: 1; 42min | abussy | GW2X| typo + additional regtest |
9ec4c7d (-2402) | Juerg Hutter | Update GRB Basis: allow for 0 polarization functions (#1214) | ||
3567d8e (-2403) | OK | correct: 3406 / 3406; 42min | Ole Schütt | Adjust 42 thresholds for i386 |
d8a5806 (-2404) | Ole Schütt | Toolchain: Add bzip2 to requirements | ||
f84ff01 (-2405) | Ole Schütt | Dashboard: Add i386 tester | ||
3fa2b5a (-2406) | Ole Schütt | Docker: Add Debian support | ||
36b46d5 (-2407) | OK | correct: 3406 / 3406; 43min | abussy | GW2X| Fix intel compiler incompatibility |
2813ae8 (-2408) | OK | correct: 3406 / 3406; 42min | Ole Schütt | Adjust 2 threshold for QS/regtest-gpw-2-3 |
0a2bdfe (-2409) | abussy | GW2X| Implementation of the GW2X method for core ionization potentials and XAS_TDP correction | ||
909fc0d (-2410) | OK | correct: 3398 / 3398; 42min | Martin Brehm | tests: add sanity tests for libbqb and libvori |
b308320 (-2411) | Tiziano Müller | toolchain: fix typos in spfft | ||
c24c685 (-2412) | Tiziano Müller | toolchain: add libvori | ||
d7872ff (-2413) | Martin Brehm | Add Voronoi and Maxwell Eq. interfaces | ||
a3a6ba4 (-2414) | OK | correct: 3398 / 3398; 44min | Tiziano Müller | tests: adjust threshold of Fist/regtest-1-4 |
4747ff5 (-2415) | OK | correct: 3398 / 3398; 42min | Dmitry Ryndyk | Update link in INSTALL.md |
0ff97d1 (-2416) | OK | correct: 3398 / 3398; 44min | Alfio Lazzaro | Update DBCSR to v2.1.0-rc19 |
8c9cf6d (-2417) | OK | correct: 3398 / 3398; 46min | Ole Schütt | DBCSR: Add regtest for thread dist (issue #893) |
3188355 (-2418) | OK | correct: 3397 / 3397; 45min | Dmitry Ryndyk | NEGF: add new print options (#1190) |
97d9c2f (-2419) | OK | correct: 3397 / 3397; 44min | Tiziano Müller | regtest: remove deprecated options completely |
2d6bc45 (-2420) | OK | correct: 3397 / 3397; 46min | Alfio Lazzaro | Stabilize threshold for daint-mc |
211286d (-2421) | Alfio Lazzaro | Update DBCSR to v2.1.0-rc18 | ||
f1f3cd8 (-2422) | OK | correct: 3397 / 3397; 42min | Ole Schütt | grid: Move zeroing of results into task_list |
1e47077 (-2423) | OK | correct: 3397 / 3397; 43min | Ole Schütt | grid: Streamline task list frontend |
1db9737 (-2424) | Ole Schütt | grid: Migrate integrate_v_rspace to C | ||
6d27b92 (-2425) | Ole Schütt | grid: Add some helper functions to grid_ref_task_list | ||
971f4a7 (-2426) | OK | correct: 3397 / 3397; 41min | Ole Schütt | Stabilize QS/regtest-dm-ls-scf-3/C_TRS4.inp |
22cd0a7 (-2427) | Ole Schütt | grid: Migrate hab in integrate_v_rspace to grid_buffer | ||
b13a107 (-2428) | Ole Schütt | grid: Migrate pab in integrate_v_rspace to grid_buffer | ||
15623bf (-2429) | Ole Schütt | EC: Fix creation of ec_env%matrix_hz | ||
9d7efb1 (-2430) | OK | correct: 3397 / 3397; 41min | Harald Forbert | pretty |
96b64f3 (-2431) | Laura | Bug fix: restart PIMD constraints | ||
153f268 (-2432) | OK | correct: 3397 / 3397; 42min | Patrick Seewald | RI HFX: change defaults (cholesky instead of diagonalization) |
72339f3 (-2433) | Matthias Krack | Adjust tolerances | ||
e413a65 (-2434) | Patrick Seewald | Low-scaling RPA/GW: print memory info | ||
e3acec6 (-2435) | Patrick Seewald | Adapt regtest tolerances | ||
590c75d (-2436) | Patrick Seewald | Low-scaling RPA/GW: improved compression and bug fixes | ||
4aacde1 (-2437) | Patrick Seewald | Low-scaling RPA/GW: reduce memory of integral storage by compression | ||
3391e16 (-2438) | Ole Schütt | Use tag instead of sha | ||
4b86e7e (-2439) | Ole Schütt | Docker: Pin DBCSR version for pdbg test | ||
a6a1c29 (-2440) | OK | correct: 3397 / 3397; 43min | Dr. Mathieu Taillefumier | Fix unused parameter warning when libxsmm is not present |
159267e (-2441) | OK | correct: 3397 / 3397; 42min | Ole Schütt | grid: Fix grid_create_buffer for length zero |
9a0212a (-2442) | FAILED | correct: 3395 / 3397; failed: 2; 44min | Ole Schütt | grid: Introduce generic buffer type |
5bcbcf4 (-2443) | OK | correct: 3397 / 3397; 42min | Matthias Krack | Update TEST_FILES |
43fb4e0 (-2444) | Matthias Krack | Move TPSS LSD tests to libxc folders | ||
e1096ee (-2445) | Matthias Krack | Update references after switching to libxc TPSS | ||
3527e28 (-2446) | Matthias Krack | Switch TPSS LSD test inputs to libxc | ||
fea699d (-2447) | Matthias Krack | Remove buggy TPSS LSD implementation | ||
7c03274 (-2448) | OK | correct: 3397 / 3397; 43min | Tiziano Müller | se: fix another occurrence of the implicitly defined eval func |
3159522 (-2449) | Hans Pabst | optimized some grid reorder function (#1182) | ||
011eae4 (-2450) | OK | correct: 3397 / 3397; 43min | Hans Pabst | Changed "inline" to "static inline" to allow compilation without C99 standard (#1180) |
e99762a (-2451) | Hans Pabst | account for libxsmm's limitations (#1181) | ||
f53524d (-2452) | OK | correct: 3397 / 3397; 41min | Taillefumier Mathieu | Added the hybrid cpu/gpu and dgemm backends |
f200b32 (-2453) | OK | correct: 3397 / 3397; 43min | Tiziano Müller | fix conventions and remove another implicitly defined interface call |
10ea29a (-2454) | OK | correct: 3397 / 3397; 43min | Tiziano Müller | hfx&xas: use new rng_stream_type%shuffle |
7e10492 (-2455) | Tiziano Müller | common/rng: add a shuffle() function | ||
9f2f511 (-2456) | Ole Schütt | Toolchain: Fix doxify on Fedora | ||
5d0e1c1 (-2457) | abussy | XAS_TDP| fix regtests | ||
6c4d5ae (-2458) | OK | correct: 3397 / 3397; 42min | abussy | XAS_TDP| removed problematic (intel compiler) OMP section |
094422a (-2459) | Ole Schütt | grid: Allow using Cuda without __GRID_CUDA | ||
e71fdbc (-2460) | Ole Schütt | grid: Touch up Doxygen | ||
8bb4190 (-2461) | OK | correct: 3397 / 3397; 42min | Ole Schütt | grid: Add GPU backend |
e18b1c5 (-2462) | abussy | GAPW meta-GGA bug fixing | ||
96643d5 (-2463) | abussy | XAS_TDP| clean-up + performance upgrade | ||
d8fd13a (-2464) | OK | correct: 3397 / 3397; 45min | Ole Schütt | grid: Simplify prepare_pab and ready it for Cuda |
76181cb (-2465) | OK | correct: 3397 / 3397; 44min | Jan Wilhelm | Print Sigma(i*omega) and corresponding fit in case &PRINT SELF_ENERGY is activated |
97eec91 (-2466) | OK | correct: 3397 / 3397; 46min | Tiziano Müller | semi_empirical: declare function arg as such, fix call to charg_int_3 |
c24a65d (-2467) | Christoph Schran | NNP: Neural Network Potential force environment | ||
5fd1891 (-2468) | Ole Schütt | Conventions: Ignore README.md in data directory | ||
073d098 (-2469) | OK | correct: 3392 / 3392; 43min | Tiziano Müller | common/memory_utilities: add test for string arrays |
f202247 (-2470) | Tiziano Müller | common/memory_utilities: suppress some conventions checks, fix others | ||
bba320d (-2471) | OK | correct: 3392 / 3392; 42min | Ole Schütt | grid: Add sample_tasks/collocate_ortho_density_l0122.task |
0f4c479 (-2472) | Ole Schütt | grid: Harmonize variable names in reference backend | ||
5f04b44 (-2473) | Ole Schütt | grid: Move task dumping into reference backend | ||
db4da78 (-2474) | Matthias Krack | Collect further stress tensor components | ||
617b9c5 (-2475) | Matthias Krack | Revise SCCS I/O | ||
c5a60ae (-2476) | OK | correct: 3392 / 3392; 42min | Tiziano Müller | common/memory_utilities: generate complete routines with Fypp |
aa0815f (-2477) | Tiziano Müller | common: avoid double-allocation in realloc for pointers | ||
b32c08a (-2478) | Tiziano Müller | common: add unittest for memory_utilities | ||
310603e (-2479) | Tiziano Müller | prettify_cp2k: fix "=>" handling in variable decl, add tests | ||
60a01ae (-2480) | OK | correct: 3391 / 3391; 42min | Tiziano Müller | toolchain: bump versions of cmake, openmpi, plumed, spfft, spglib |
fc2c8f1 (-2481) | OK | correct: 3391 / 3391; 42min | Ole Schütt | grid: Remove legacy implementation |
27ce9ed (-2482) | OK | correct: 3391 / 3391; 42min | Ole Schütt | grid: Fix name conflict |
d6c8b76 (-2483) | Ole Schütt | grid: Migrate integrate_pgf_product to C | ||
dd063cd (-2484) | Matthias Krack | Revert 509b1a55b9002accfe259f6be45d42e0c84cbb86 | ||
794c82c (-2485) | OK | correct: 3391 / 3391; 44min | Tiziano Müller | fm/elpa: initialize GPU support properly |
ae666a3 (-2486) | Tiziano Müller | toolchain/docker: add elpa patch | ||
57eb811 (-2487) | Tiziano Müller | toolchain/spfft: fix lib install for CUDA | ||
31787ee (-2488) | Tiziano Müller | toolchain/cosma: ensure the same lib/ dir is used for CUDA and non-CUDA | ||
6113801 (-2489) | Tiziano Müller | toolchain/elpa: fix build with CUDA | ||
4fb6da3 (-2490) | Tiziano Müller | toolchain/cosma: write install_successful after building CUDA | ||
509b1a5 (-2491) | Matthias Krack | Downgrade abort to warning | ||
9a90264 (-2492) | OK | correct: 3391 / 3391; 43min | Juerg Hutter | Print out correction (#1142) |
d739179 (-2493) | OK | correct: 3391 / 3391; 43min | abussy | Fixed GAPW meta-GGA bug |
b445e67 (-2494) | OK | correct: 3391 / 3391; 44min | Ole Schütt | Dashboard: Fix typo |
e6b4556 (-2495) | Matthias Krack | Fix uninitialized pointer (only detected by the Intel compiler) causing the failure of almost all test cases | ||
e64447f (-2496) | Tiziano Müller | toolchain: filter env vars when writing toolchain.env | ||
fe04ab9 (-2497) | Juerg Hutter | xTB pairpotential (A. Hehn) (#1136) | ||
ca80fb4 (-2498) | OK | correct: 3388 / 3388; 42min | Ole Schütt | Make analyze_gfortran_warnings.py work with C and UTF8 locales |
34877e1 (-2499) | OK | correct: 3388 / 3388; 41min | Matthias Krack | Adapt test type and tolerance |
e213dd7 (-2500) | Matthias Krack | Enhance debug output for stress tensor | ||
4e271ea (-2501) | Ole Schütt | Toolchain: Remove dependency on locales | ||
67d412b (-2502) | OK | correct: 3388 / 3388; 43min | Ole Schütt | Set encoding explicitly to utf8 in Python and Perl |
b8650d7 (-2503) | Matthias Krack | Update test result | ||
5696f6a (-2504) | Matthias Krack | Revise vdW stress tensor test | ||
f5b1863 (-2505) | Matthias Krack | Stabilize test | ||
77ee234 (-2506) | Matthias Krack | Add test for stress tensor with vdW correction | ||
9ca2177 (-2507) | Matthias Krack | Fix computation of stress tensor components | ||
965dda1 (-2508) | OK | correct: 3387 / 3387; 41min | Ole Schütt | grid: Precompute and cache sphere bounds for ortho kernel |
d11024a (-2509) | OK | correct: 3387 / 3387; 42min | Ole Schütt | do_regtest: Move to Python3 |
0700962 (-2510) | Ole Schütt | Upgrade to Fypp 3.0 | ||
7e081e9 (-2511) | OK | correct: 3387 / 3387; 42min | Matthias Krack | Add unit and adjust tolerance |
6da724d (-2512) | Matthias Krack | Adjust tolerances | ||
8605141 (-2513) | Matthias Krack | Add COMPONENTS and drop NDIGITS keyword in stress tensor output, adjust regression test types and tolerances | ||
f9fe711 (-2514) | Matthias Krack | Revise stress tensor output (resolves #583) | ||
6cd7276 (-2515) | OK | correct: 3387 / 3387; 42min | Matthias Krack | Adjust tolerance |
8d276f1 (-2516) | OK | correct: 3387 / 3387; 43min | Matthias Krack | Adjust tolerances |
7b78d28 (-2517) | Matthias Krack | Provide more digits for the reference value | ||
5895a3a (-2518) | Matthias Krack | Revise energy output | ||
e8d3a7a (-2519) | Matthias Krack | Revise thermostat output | ||
7bae583 (-2520) | Matthias Krack | Revise MD initialization output | ||
cac8ca0 (-2521) | Matthias Krack | Revise POLAR output | ||
bc95fb4 (-2522) | Matthias Krack | Revise ROT and add DOF output | ||
7d5887d (-2523) | Matthias Krack | Revise dipole moment output | ||
e76148c (-2524) | Matthias Krack | Update test types for revised MD output | ||
61b146e (-2525) | Matthias Krack | Revise MD output format | ||
3740dfe (-2526) | OK | correct: 3387 / 3387; 42min | Ole Schütt | grid: Add lp as dimension to statistics |
671b22c (-2527) | OK | correct: 3387 / 3387; 43min | Hans Pabst | avoid false sharing (#1115) |
7036304 (-2528) | OK | correct: 3387 / 3387; 42min | Ole Schütt | grid: Allocate thread local memory in master thread |
f85dabd (-2529) | Ole Schütt | grid: Use dgemm for decontraction of density matrix blocks | ||
0cf0f7d (-2530) | Ole Schütt | Adjust tolerance of QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp | ||
3275e4d (-2531) | OK | correct: 3387 / 3387; 42min | Ole Schütt | grid: Various micro optimizations (Hans Pabst) |
5662ec2 (-2532) | OK | correct: 3387 / 3387; 43min | Ole Schütt | task_list: Remove exp_radius_very_extended from integrate_v_rspace |
6fbdc47 (-2533) | OK | correct: 3387 / 3387; 42min | Ole Schütt | grid: Add explicit casts from double to int |
f7eeca2 (-2534) | Ole Schütt | grid: Accumulate into a register for general kernel | ||
2cdc30a (-2535) | Ole Schütt | grid: Rename ortho_cx_to_cs to ortho_cx_to_reg | ||
5681761 (-2536) | Ole Schütt | task_list: Remove ALLOCATEs from loop in integrate_v_rspace | ||
a682cb5 (-2537) | OK | correct: 3387 / 3387; 42min | Matthias Krack | Adjust tolerances |
2d61604 (-2538) | Matthias Krack | Adjust tolerance | ||
2ab8ed7 (-2539) | FAILED | correct: 3386 / 3387; wrong: 1; 44min | Ole Schütt | task_list: Simplify matrix symmetry handling in integrate_v_rspace |
a5986e6 (-2540) | OK | correct: 3387 / 3387; 42min | Ole Schütt | Adjust 9 thresholds due to new integrate implementation |
8f3c8de (-2541) | Ole Schütt | grid: Convert grid_integrate_vab to C | ||
cb5a938 (-2542) | Ole Schütt | grid: Move most of collocate code into grid_ref_collint.h | ||
c41a5f8 (-2543) | Ole Schütt | grid: Simplify Makefile | ||
178577b (-2544) | Ole Schütt | grid: Move coset into grid_common.h | ||
dbf7a77 (-2545) | OK | correct: 3387 / 3387; 45min | Ole Schütt | grid: Remove FE_INVALID check to avoid false positives from fast-math |
0a94460 (-2546) | OK | correct: 3387 / 3387; 44min | Ole Schütt | Use utf8 encoding for reading files in Python |
e6ace1d (-2547) | OK | correct: 3387 / 3387; 45min | Ole Schütt | Stabilize tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp |
b220848 (-2548) | Ole Schütt | Adjust 9 thresholds due to faster collocate general kernel | ||
96d2733 (-2549) | Matthias Krack | Add arch files CRAY-XC40/50 | ||
e7b7fe0 (-2550) | OK | correct: 3387 / 3387; 45min | Ole Schütt | Adjust 18 thresholds due to faster collocate general kernel |
50e47f6 (-2551) | Ole Schütt | grid: Handle corner case in general collocate | ||
62596e2 (-2552) | FAILED | correct: 3384 / 3387; wrong: 3; 45min | Ole Schütt | grid: Remove obsolete lgrid_type |
b3beb5c (-2553) | Ole Schütt | Adjust 34 thresholds due to faster collocate general kernel | ||
ad0d9e6 (-2554) | Ole Schütt | grid: Speeup general collocate kernel | ||
7ad06ca (-2555) | OK | correct: 3387 / 3387; 44min | Ole Schütt | grid: Restore efficient computation of pol array |
64163b4 (-2556) | Ole Schütt | grid: Restore efficient collocate core ortho | ||
1cd2721 (-2557) | Ole Schütt | grid: Add timer regions | ||
4ce1476 (-2558) | OK | correct: 3387 / 3387; 44min | Ole Schütt | grid: Check floating point exceptions in grid_collocate_replay |
06ab5f4 (-2559) | Ole Schütt | grid: Refactor towards shared collocate / integrate code | ||
b0cb79f (-2560) | FAILED | correct: 3386 / 3387; wrong: 1; 43min | Tiziano Müller | pre-commit: use excludelist for shellcheck |
c39e15a (-2561) | Tiziano Müller | toolchain-spack: initial commit | ||
d947d5d (-2562) | Tiziano Müller | Makefile: remove automated ARCH detection for Spack | ||
57c45d2 (-2563) | Tiziano Müller | Makefile: switch default VERSION to ssmp | ||
888cb2e (-2564) | Tiziano Müller | pre-commit-install: use a less-baroque way to check for empty vars | ||
bfa5206 (-2565) | FAILED | correct: 3386 / 3387; wrong: 1; 44min | Patrick Seewald | Low-scaling GW: minor load-balancing fix part 2 |
7709841 (-2566) | FAILED | correct: 3386 / 3387; wrong: 1; 44min | Patrick Seewald | Low-scaling GW: minor load balancing fix |
ea824ea (-2567) | FAILED | correct: 3386 / 3387; wrong: 1; 43min | Patrick Seewald | update DBCSR |
7bafce8 (-2568) | Ole Schütt | Stabilize Fist/regtest-3/ace_ala_nme-amber.inp | ||
331d841 (-2569) | FAILED | correct: 3386 / 3387; wrong: 1; 43min | Vladimir Mironov | Use raw Amber parameters for dihedrals |
538497f (-2570) | FAILED | correct: 3386 / 3387; wrong: 1; 44min | Juerg Hutter | Density fit returns best possible values even if not converged. Is needed for Hirshfeld charges using density shape function. |
1777f50 (-2571) | FAILED | correct: 3386 / 3387; wrong: 1; 43min | Patrick Seewald | removed unused parameter |
4c7077f (-2572) | FAILED | correct: 3386 / 3387; wrong: 1; 47min | Patrick Seewald | remove deprecated regtest |
feac492 (-2573) | Patrick Seewald | low-scaling RI-RPA/GW/HFX: update to new version of DBCSR | ||
92ee4ce (-2574) | OK | correct: 3388 / 3388; 44min | Ole Schütt | Conventions: Remove unused suppressions |
1862df2 (-2575) | Ole Schütt | Touch up Chargemol output | ||
d70bb55 (-2576) | OK | correct: 3388 / 3388; 43min | Ole Schütt | Revive Doxygen |
b6d7176 (-2577) | Ole Schütt | Add missing cp2k copyright banners | ||
0f62ca9 (-2578) | OK | correct: 3388 / 3388; 44min | Ole Schütt | Make C comments Doxygen compatible |
cb12269 (-2579) | Hans Pabst | fix linker errors due to inline definitions (#1079) | ||
27ef449 (-2580) | Robert Schade | Output of chargemol file developed by Hossam Elgabarty (#971) | ||
3136cbd (-2581) | Ole Schütt | Replace glob_matching.F with Levenshtein distance | ||
0abdbd6 (-2582) | Ole Schütt | Remove unused xml_parser.F | ||
03959bf (-2583) | OK | correct: 3388 / 3388; 44min | Hans Pabst | grid: collection of minor code changes (#1075) |
4861590 (-2584) | OK | correct: 3388 / 3388; 44min | Hans Pabst | updated plan_mpi_omp and documentation (#1076) |
e21da2a (-2585) | Ole Schütt | Add SPDX headers and make C banners Doxygen compatible | ||
3a793de (-2586) | OK | correct: 3388 / 3388; 47min | Jan Wilhelm | Low-scaling RPA/GW: Improve output; Low-scaling GW: Use RI by default for exchange self-energy (#1073) |
130378d (-2587) | Tiziano Müller | pre-commit: pin black version for now | ||
762e090 (-2588) | Tiziano Müller | tools: add pre-commit-install shell script | ||
5b7c854 (-2589) | Tiziano Müller | Restore `make pretty` as `make fpretty` | ||
355138e (-2590) | OK | correct: 3388 / 3388; 46min | Juerg Hutter | Improve input description sTDA |
573674a (-2591) | Juerg Hutter | DFTB debug dipole moments xTB debug dipole moments and polarizabilities | ||
c450851 (-2592) | OK | correct: 3378 / 3378; 43min | Ole Schütt | Dashboard/Docker: Remove formatting test |
e09a0f2 (-2593) | Patrick Seewald | Revert "Cubic scaling GW: resolve memory bottleneck" | ||
e8ed587 (-2594) | Ole Schütt | precommit: Increase timeout for fprettify | ||
a9e0f95 (-2595) | Ole Schütt | precommit: Improve entrypoint.sh and quiet pip | ||
e0d80e2 (-2596) | OK | correct: 3378 / 3378; 45min | Patrick Seewald | Cubic GW: fix memory / load balancing issue |
4fd25fa (-2597) | OK | correct: 3378 / 3378; 45min | Ole Schütt | grid: Avoid BIND(C) on nested subroutines to make CCE happy |
205154d (-2598) | Patrick Seewald | Cubic scaling GW: resolve memory bottleneck | ||
6850797 (-2599) | Ole Schütt | grid: Fix archive names | ||
0d9cee8 (-2600) | Ole Schütt | precommit: Freeze tool versions | ||
dd8d7d6 (-2601) | OK | correct: 3378 / 3378; 42min | Ole Schütt | grid: Fix OpenMP in grid_library.c |
976dad7 (-2602) | Ole Schütt | precommit: Format PACKAGE files | ||
8b38d10 (-2603) | Ole Schütt | precommit: Enable errors reports for prettify.py | ||
a4726aa (-2604) | Ole Schütt | grid: Support multiple backends and print stats | ||
08e8ef8 (-2605) | Ole Schütt | grid: Change variable name | ||
5c2390b (-2606) | Ole Schütt | fix typo expoenent -> exponent | ||
4148d5a (-2607) | OK | correct: 3374 / 3374; 43min | Ole Schütt | precommit: Increase num_workers for CI mode |
e01de18 (-2608) | Ole Schütt | Dashboard: Fix parsing of precommit reports | ||
84a01e9 (-2609) | Ole Schütt | precommit: Touch up README.md | ||
bb453db (-2610) | Ole Schütt | precommit: Fix check for data/POTENTIAL file | ||
7593782 (-2611) | OK | correct: 3374 / 3374; 46min | Tiziano Müller | pre-commit: include clang-format |
ca7056d (-2612) | Tiziano Müller | pre-commit: integrate markdownlint, format previously ignored files | ||
dc98efc (-2613) | Ole Schütt | precommit: Increase timeout and reduce num_workers | ||
1ad933c (-2614) | Ole Schütt | precommit: Fix Dockerfile and cloudbuild.yaml | ||
f2c59ad (-2615) | Ole Schütt | precommit: Add check for data/POTENTIAL file | ||
d6dae0f (-2616) | Ole Schütt | Dashboard: Add precommit tester | ||
1525887 (-2617) | Ole Schütt | Makefile: Replace pretty and doxify with precommit | ||
243f8aa (-2618) | OK | correct: 3374 / 3374; 44min | Ole Schütt | Format Markdown files to comply with Linter |
e71e479 (-2619) | Ole Schütt | precommit: Enable MarkdownLint and various small improvements | ||
e3fa6e9 (-2620) | abussy | Fix bad aliasing in dbcsr_multiply | ||
b1360cd (-2621) | OK | correct: 3374 / 3374; 45min | Ole Schütt | grid: Fix const warnings for icc and gcc -Wpedantic |
0cf0ea7 (-2622) | OK | correct: 3374 / 3374; 42min | Ole Schütt | Add cp_hint_handler to avoid writes to stdout |
03039a0 (-2623) | OK | correct: 3374 / 3374; 44min | Matthias Krack | Fix optional argument |
ea287d1 (-2624) | Matthias Krack | Update arch file | ||
f0975a8 (-2625) | Matthias Krack | Relocate variable declaration | ||
82183f6 (-2626) | Matthias Krack | Fix error propagation and printout | ||
444cb76 (-2627) | OK | correct: 3374 / 3374; 43min | Ole Schütt | precommit: Introduce new server-based framework |
f64bee7 (-2628) | OK | correct: 3374 / 3374; 45min | Ole Schütt | Add .clang-format to .gitignore |
97e3eb7 (-2629) | Ole Schütt | Add support for line continuations to analyze_src.py | ||
185930c (-2630) | Ole Schütt | Rename Fortran include files from .h to .f90 | ||
f0bff68 (-2631) | Ole Schütt | Format C and Cuda code with clang-format using its default style | ||
0bcd69a (-2632) | OK | correct: 3374 / 3374; 46min | Matthias Krack | Fix bug from 4b61cae |
9a68f79 (-2633) | OK | correct: 3374 / 3374; 43min | Matthias Krack | Update the Intel regression tester |
28ccace (-2634) | abussy | XAS_TDP| Added OT iterative solver | ||
ca7782c (-2635) | abussy | XAS_TDP| Generalizing xc kernel functionals input | ||
8db5d09 (-2636) | Juerg Hutter | Remove aliasing in multiplication. (#1042) | ||
b31dba1 (-2637) | OK | correct: 3373 / 3373; 42min | Patrick Seewald | Low-scaling GW: follow-up to fbcb38c16556cc36c6bed65566c44c001591af01 |
b6eec90 (-2638) | OK | correct: 3373 / 3373; 46min | Juerg Hutter | Bug fix: parallel calculation of Mulliken charges in SE methods (#1040) |
e8d9869 (-2639) | Dr. Mathieu Taillefumier | Updated SIRIUS to latest version | ||
d51e328 (-2640) | Tiziano Müller | pre-commit: add more descriptive message for the black formatter | ||
457c210 (-2641) | OK | correct: 3373 / 3373; 43min | Matthias Krack | Relocate parameter declarations |
e27f9b7 (-2642) | OK | correct: 3373 / 3373; 46min | Matthias Krack | Recover parameter declarations |
1304a4f (-2643) | Matthias Krack | Apply black formatter | ||
0970ac8 (-2644) | Matthias Krack | Update suppressions for the conventions checker | ||
b57fcd3 (-2645) | Matthias Krack | Remove more unused routineP and routineN parameters | ||
ac6b1c9 (-2646) | Matthias Krack | Remove unused routineN parameters | ||
25495a1 (-2647) | Matthias Krack | Replace more apostrophes and enable newline in help text | ||
690ac71 (-2648) | Matthias Krack | Replace apostrophes by left and right quotation marks | ||
5c6f972 (-2649) | Matthias Krack | Remove second set of unused routineP parameters | ||
bcb140d (-2650) | Matthias Krack | Prettify | ||
5113a12 (-2651) | Matthias Krack | Remove first set of unused routineP parameters | ||
aabaabd (-2652) | Matthias Krack | Use mathconstants | ||
91d7f76 (-2653) | Matthias Krack | Remove extra backslash | ||
625d5a9 (-2654) | Matthias Krack | Use constant with right type | ||
251dd57 (-2655) | Matthias Krack | Remove duplicate flag | ||
77f8027 (-2656) | Matthias Krack | Remove unused suppressions | ||
0df6c84 (-2657) | Matthias Krack | Drop -pedantic flag | ||
bdf17ae (-2658) | OK | correct: 3373 / 3373; 43min | Michael Lass | Revert "toolchain: remove elpa parallel build issue workaround" |
d9a7f71 (-2659) | OK | correct: 3373 / 3373; 44min | Ole Schütt | Docker: Fix ASE test |
d158da0 (-2660) | Tiziano Müller | toolchain: set proper UTF-8 locale also for other Docker images | ||
6174054 (-2661) | Tiziano Müller | regtesting: use en_US.UTF-8 since it seems more portable | ||
625daf7 (-2662) | Tiziano Müller | toolchain: install en_US locale on Fedora as well | ||
cc590ec (-2663) | OK | correct: 3373 / 3373; 43min | Juerg Hutter | MGGA stress tensor for GPW method (#1026) |
d3d36bb (-2664) | Edward Ditler | Include some Unicode character | ||
a4c43d8 (-2665) | Edward Ditler | Allow non-ASCII characters. | ||
ff9eaa8 (-2666) | Tiziano Müller | docker: enable utf8 in Ubuntu Docker images | ||
d53dec3 (-2667) | Tiziano Müller | toolchain: disable ssl support in cmake-bundled curl | ||
1bfbee4 (-2668) | Tiziano Müller | toolchain: remove elpa parallel build issue workaround | ||
63b073b (-2669) | OK | correct: 3372 / 3372; 44min | Matthias Krack | Fix for non-x86 toolchain elpa built |
1cac109 (-2670) | OK | correct: 3372 / 3372; 42min | Matthias Krack | Update gnu arch files |
0beced9 (-2671) | Matthias Krack | Remove more obsolete arch files | ||
344626d (-2672) | Matthias Krack | Remove obsolete arch files | ||
6b106eb (-2673) | OK | correct: 3372 / 3372; 44min | Ondrej Marsalek | Fix ADMM in combination with GW |
518f42e (-2674) | Matthias Krack | Fix execlean target; create always cp2k.[ps]opt soft links | ||
ce9023e (-2675) | Matthias Krack | Downgrade uninitialized from error to warning | ||
2a254cd (-2676) | OK | correct: 3371 / 3371; 44min | Matthias Krack | Update intel arch files |
4f34284 (-2677) | Matthias Krack | Remove unused regtest configuration files | ||
f1192c6 (-2678) | Matthias Krack | Retire Intel v18 regression tester | ||
6ac2e2a (-2679) | Matthias Krack | Suppress realloc-lhs warnings; add openmp flag to CFLAGS | ||
484564f (-2680) | Matthias Krack | Suppress format warnings; add openmp flag to CFLAGS | ||
903ff39 (-2681) | Matthias Krack | Count warnings | ||
52240b9 (-2682) | Matthias Krack | Perform proper clean for sopt and popt | ||
00b827f (-2683) | OK | correct: 3371 / 3371; 42min | Harmen Stoppels | Bump to 6.5.6 to fix the cuda streams issue |
7a0a665 (-2684) | Ole Schütt | Toolchain: Upgrade Dockerfile.cuda_mkl to nvidia/cuda:11.0-devel-ubuntu20.04 | ||
9ecdc78 (-2685) | Ole Schütt | Toolchain: Upgrade to SIRIUS 6.5.5 and SpFFT 0.9.12 | ||
fa7ca3e (-2686) | OK | correct: 3371 / 3371; 42min | Ole Schütt | Dashboard: Add test for GCC-9 |
fd9a017 (-2687) | Ole Schütt | Toolchain: Switch mostly to Ubuntu 20.04 | ||
729dd9a (-2688) | Ole Schütt | Docker: Adopt to new path of ASE tests | ||
70d1587 (-2689) | Ole Schütt | Docker: Switch i-Pi test to Python3 | ||
5eff4ee (-2690) | OK | correct: 3371 / 3371; 43min | Patrick Seewald | Low-scaling GW: document new MIN_BLOCK_SIZE_MO parameter |
e53f315 (-2691) | Patrick Seewald | Low-scaling GW: bug fix | ||
fbcb38c (-2692) | Patrick Seewald | Low-scaling GW: memory optimizations for the case of many (>100) GW levels | ||
97bb2ae (-2693) | OK | correct: 3371 / 3371; 43min | Tiziano Müller | toolchain: pass -Wno-error=uninitialized to eri_mme_lattice_summation compilation |
6d12638 (-2694) | Tiziano Müller | dbcsr: update to v2.1.0-rc15 for gcc-10 fixes | ||
4efc606 (-2695) | Tiziano Müller | toolchain: add workarounds for gcc-10 compat in quip, plumed, mpich | ||
5d89a4e (-2696) | Tiziano Müller | toolchain: copy gcc-10 related patches | ||
99f64af (-2697) | Tiziano Müller | qs_ks_atom: fix typo introduced in 137f9b3 | ||
169b519 (-2698) | Tiziano Müller | toolchain: install valgrind after MPI to get the valgrind MPI wrapper | ||
4b61cae (-2699) | Tiziano Müller | call implicitly defined functions consistently | ||
af4e463 (-2700) | Tiziano Müller | transport: explicitly cast LOGICAL to C_BOOL | ||
4ac1105 (-2701) | Tiziano Müller | pw: explicitly TRANSFER array before passing to dcopy | ||
3513cad (-2702) | Tiziano Müller | arnoldi: use cheevd for complex-single precision instead of zheevd | ||
a9c5ff8 (-2703) | Tiziano Müller | toolchain/spglib: link to lib64 if used | ||
fed02d5 (-2704) | Tiziano Müller | toolchain: add patch to fix cpp in gcc-10 | ||
8f44552 (-2705) | Tiziano Müller | toolchain: update all packages | ||
447073b (-2706) | Tiziano Müller | regtesting: handle empty lines and comments gracefully | ||
3fec431 (-2707) | OK | correct: 3371 / 3371; 42min | Ole Schütt | grid: Fix API ambiguity around subpatch pattern |
cadfc38 (-2708) | Ole Schütt | grid: Add cycles-per-block argument to miniapp | ||
8c2bf85 (-2709) | OK | correct: 3371 / 3371; 44min | Ole Schütt | grid: Add README.md |
d10d6f6 (-2710) | Ole Schütt | grid: Add Doxygen boxes and some touch ups | ||
8aa10f2 (-2711) | Ole Schütt | grid: Fix compatibility with GCC < 9 | ||
fb3a7dc (-2712) | OK | correct: 3371 / 3371; 43min | Ole Schütt | grid: Convert calculate_rho_elec to C |
0fac27b (-2713) | OK | correct: 3371 / 3371; 43min | Juerg Hutter | Ln PP file bug fix (#1002) |
4a78ae4 (-2714) | Ole Schütt | grid: Do not rely on assert side-effects | ||
21a643d (-2715) | OK | correct: 3371 / 3371; 44min | Ole Schütt | aobasis: Fix allocation of sphi in create_primitive_basis_set |
61852fc (-2716) | Patrick Melix | Change BSSE Documentation | ||
3db446f (-2717) | OK | correct: 3371 / 3371; 45min | Patrick Seewald | fix access to uninitialized variable |
7c9713b (-2718) | Patrick Seewald | RI-HFX: initialize libint independently of HFX | ||
d15f8a6 (-2719) | OK | correct: 3371 / 3371; 44min | Ole Schütt | task_list: Compute matrix buffer offsets during generate_qs_task_list |
460a82c (-2720) | Ole Schütt | task_list: Simplify matrix symmetry handling, two regtests updated | ||
ff68bbe (-2721) | Ole Schütt | grid: Move some code into helper routine get_rsgrid_properties | ||
c24cdb2 (-2722) | Ole Schütt | task_list: Reverse sort order to match processing order | ||
0ace6f3 (-2723) | Ole Schütt | task_list: Reduce all integer members of task_list_type to 32 bit | ||
d6ab4f1 (-2724) | OK | correct: 3371 / 3371; 45min | Juerg Hutter | Bug fix: LSD XC Kernel (#989) |
f048338 (-2725) | OK | correct: 3371 / 3371; 43min | Ole Schütt | QM/MM: Add error message for required COMMENSURATE grids |
9d01cf9 (-2726) | Ole Schütt | Adjust threshold of QMMM/QS/regtest-3/constr_hb_mm.inp | ||
283c0c5 (-2727) | Ole Schütt | Docker: Improve error messages and comply with shellcheck | ||
5eedb3c (-2728) | OK | correct: 3371 / 3371; 44min | Vladimir Mironov | Fix segfault when using QM/MM added charges |
658a154 (-2729) | OK | correct: 3371 / 3371; 46min | Ole Schütt | Docker: Run farming test with psmp and single thread |
51267ca (-2730) | OK | correct: 3371 / 3371; 43min | Ole Schütt | Adjust 3 thresholds due to new collocate implementation |
9abc88d (-2731) | Ole Schütt | grid: Improve error message in grid_collocate_replay | ||
c4ddbdf (-2732) | OK | correct: 3371 / 3371; 43min | Ole Schütt | Conventions: Ignore -Winteger-division because loop unrolling leads to false alerts |
360090b (-2733) | Ole Schütt | Fix out-of-bounds in trunc_CS_poly_n20 | ||
45a9cda (-2734) | Michael Lass | Regtests for new direct submatrix sign solvers | ||
900756f (-2735) | Michael Lass | Add submatrix-based sign computation with internal mu adjustment | ||
342d884 (-2736) | Michael Lass | submatrix_dissection: measure time of communication-involving routines | ||
304a80f (-2737) | Michael Lass | submatrix_dissection: provide procedure to get all relevant columns | ||
dba7c46 (-2738) | Michael Lass | Refactor dense_matrix_sign_direct | ||
9176043 (-2739) | OK | correct: 3369 / 3369; 45min | Ole Schütt | Docker: Fix ASE test (was false positive for a while) |
3b6ef3b (-2740) | OK | correct: 3369 / 3369; 45min | abussy | XAS_TDP| switch to proper DBCSR symmetry types + remove some tmp arrays |
a608e04 (-2741) | Ole Schütt | Toolchain: Update GCC to version 9.3.0 | ||
7f99a85 (-2742) | Ole Schütt | Input: Abort upon undefined keyword type | ||
4b0212a (-2743) | Ole Schütt | Adjust 4 thresholds due to new collocate implementation | ||
eeb0cb9 (-2744) | OK | correct: 3369 / 3369; 47min | Paul Clabaut | Fixe a problem for gal19 and the test |
66176c8 (-2745) | OK | correct: 3369 / 3369; 43min | Matthias Krack | Adjust tolerance |
0695c65 (-2746) | Matthias Krack | Update year | ||
3f90c5b (-2747) | OK | correct: 3369 / 3369; 44min | Matthias Krack | Add parameter routineP when routineN is defined |
3e86135 (-2748) | OK | correct: 3369 / 3369; 44min | Matthias Krack | Fulfil or suppress conventions |
edbeeec (-2749) | Matthias Krack | Add xyz to dcd file converter | ||
20529b2 (-2750) | Matthias Krack | Remove STAT flag from DEALLOCATE and READ | ||
5c95e74 (-2751) | Matthias Krack | Adjust tolerance | ||
f704945 (-2752) | OK | correct: 3369 / 3369; 44min | Ole Schütt | task_list: Add radius to task_type |
4a33058 (-2753) | Fabian Ducry | Adjust the Pressure Tolerance in regtests | ||
9cd22d6 (-2754) | Fabian Ducry | Print the constrained and the unconstrained internal pressure | ||
c405d2f (-2755) | Fabian Ducry | Fix CELL_OPT ignoring CONSTRAINT for convergence criterion | ||
3b42c2a (-2756) | OK | correct: 3369 / 3369; 44min | Ole Schütt | task_list: Add rs_scatter_matrix to access blocks directly from receive buffer |
a9c3103 (-2757) | Ole Schütt | task_list: Replace int8 encoding with atom_pair_type | ||
ac9d9e6 (-2758) | OK | correct: 3369 / 3369; 43min | Jan Wilhelm | adjust regtests such that total energy is still updated by EXX+RPA xc energy |
adf97b5 (-2759) | Jan Wilhelm | Print Pade parameter reset instead of warning | ||
4a622d8 (-2760) | Jan Wilhelm | guarantee that total energy is unchanged when not updating exchange-correlation energy | ||
84d4f61 (-2761) | Jan Wilhelm | Only print+update wavefunction correlation energy when explicitly requested in GW. Reason: When doing RI for the exchange-self energy, Fock exchange is not computed since it includes computational overhead. | ||
d9a0891 (-2762) | Jan Wilhelm | add mp_sync before and after local data operations | ||
05a1670 (-2763) | Jan Wilhelm | remove two unused routines | ||
9116833 (-2764) | OK | correct: 3369 / 3369; 45min | Ole Schütt | grid: Fix conventions |
cf02a8c (-2765) | Ole Schütt | Adjust 2 thresholds due to new collocate implementation | ||
dcc0291 (-2766) | OK | correct: 3369 / 3369; 45min | Ole Schütt | grid: Adjust threshold for collocate unittest |
c8191ae (-2767) | Ole Schütt | Adjust 16 thresholds due to new collocate implementation | ||
c4214a0 (-2768) | Ole Schütt | grid: Print only one line per unittest sample | ||
5c68494 (-2769) | Ole Schütt | Adjust 20 thresholds due to new collocate implementation | ||
3d46332 (-2770) | Juerg Hutter | Adjust electronic configuration for Ce/Gd, used in initial guess only (#959) | ||
0f92384 (-2771) | FAILED | correct: 3365 / 3369; wrong: 4; 44min | Ole Schütt | Adjust 87 thresholds due to new collocate implementation |
784cdb7 (-2772) | Ole Schütt | Stabilize tests/QS/regtest-mp2-stress/H2O_stress_an.inp | ||
8599b93 (-2773) | Ole Schütt | grid: Convert collocate_pgf_product to C | ||
0aabbc3 (-2774) | OK | correct: 3368 / 3368; 41min | Hans Pabst | Prettified all fypp sources. |
4c752ed (-2775) | Hans Pabst | Issue #922: fixed side-effect about advancing an iterator inside of an assertion (src/common/cp_linked_list.fypp). | ||
e7c6bfc (-2776) | Ole Schütt | PW: Prevent halos from overlapping with each other | ||
99be82d (-2777) | OK | correct: 3368 / 3368; 41min | Michael Lass | toolchain: collection of small fixes |
b3d5a84 (-2778) | OK | correct: 3368 / 3368; 42min | Paul Clabaut | Add an implementation of the GAL19 forcefield and suitable regtests |
b021919 (-2779) | OK | correct: 3367 / 3367; 42min | Fabian Ducry | Add D3_EXCLUDE_KIND_PAIR keyword (#956) |
9a1d529 (-2780) | OK | correct: 3366 / 3366; 41min | Arno Proeme | Updated QMMM_MQAE README to include paper reference |
715774f (-2781) | Arno Proeme | Updated QMMM_CBD_PHY benchmark | ||
2b3cdbe (-2782) | Arno Proeme | Updated QMMM_MQAE benchmark | ||
3b2c8ec (-2783) | Arno Proeme | Updated QMMM_ClC | ||
2223d51 (-2784) | Arno Proeme | Updated CBD_PHY QM/MM benchmark | ||
1f96ed3 (-2785) | Arno Proeme | Updated CBD_PHY QM/MM benchmark | ||
c447896 (-2786) | Arno Proeme | Updated CBD_PHY QM/MM benchmark | ||
91ee965 (-2787) | holly-t | benchmarks: update QMMM READMEs | ||
3dd572a (-2788) | holly-t | benchmarks: remove QMMM benchmark file | ||
a4ee7f8 (-2789) | holly-t | benchmarks: add QMMM benchmarks | ||
574527f (-2790) | holly-t | benchmarks: add QMMM benchmark | ||
9623a80 (-2791) | Rustam Z. Khaliullin | Update LCP tests to account for the new keyword default | ||
34e985b (-2792) | Rustam Z. Khaliullin | Prettify | ||
368de17 (-2793) | Rustam Z. Khaliullin | Adjust regtest-almo-trustr settings | ||
171f1d9 (-2794) | Rustam Z. Khaliullin | Repeat: fix a bug in the quadratic solver that affects all trust region methods | ||
82a7cef (-2795) | Rustam Z. Khaliullin | Fix memory leak in block-diagonal trustr | ||
df595d5 (-2796) | Rustam Z. Khaliullin | Prettify | ||
06b0715 (-2797) | Rustam Z. Khaliullin | Add trust region optimization of block-diagonal ALMOs | ||
7cdfc81 (-2798) | Dr. Mathieu Taillefumier | Update to the latest version | ||
f2ee233 (-2799) | Dr. Mathieu Taillefumier | Update of sirius | ||
a28a175 (-2800) | Juerg Hutter | PW_HFX (#954) | ||
c4ab5c3 (-2801) | OK | correct: 3363 / 3363; 42min | Patrick Seewald | RPA: minimal output on progress of calculation |
3dcdb90 (-2802) | OK | correct: 3363 / 3363; 44min | Matthias Krack | Fix extension for unittests |
3cda720 (-2803) | Ole Schütt | Dashboard: Remove current-sopt/popt and rename farming | ||
d44c842 (-2804) | Ole Schütt | Docker: Switch test_farming to use pdbg | ||
fd64a9d (-2805) | Ole Schütt | Docker: Remove test_sopt and test_popt | ||
35f1aad (-2806) | Ole Schütt | Fix arch/minimal.sdbg | ||
a4c458c (-2807) | OK | correct: 3363 / 3363; 42min | Matthias Krack | Remove obsolete regtest configuration files |
e755bf2 (-2808) | Matthias Krack | Remove obsolete sopt and popt arch files | ||
e15be0a (-2809) | OK | correct: 3363 / 3363; 42min | Ole Schütt | Docker: Remove popt from scaling test |
2902a7c (-2810) | Ole Schütt | Make sopt/popt aliases for ssmp/psmp with OMP_NUM_THREADS=1 | ||
1e4446c (-2811) | Ole Schütt | Toolchain: Make OpenMP mandatory | ||
31333cd (-2812) | Patrick Seewald | low-scaling RPA: fix #928 (regtest performance regression) | ||
d3bcbe0 (-2813) | Patrick Seewald | RI-HFX: tighter filter threshold for failing regtest | ||
4428799 (-2814) | Matthias Krack | Print vdW method label | ||
7930579 (-2815) | Matthias Krack | More digits for cell output | ||
7e691b2 (-2816) | FAILED | correct: 3362 / 3363; wrong: 1; 43min | Matthias Krack | Prettify |
26d7c8d (-2817) | Matthias Krack | Fix box unit string for velocity dump | ||
6e0731f (-2818) | FAILED | correct: 3362 / 3363; wrong: 1; 42min | holly-t | QMM: Add OpenMP to GEEP subroutines |
5ba09c0 (-2819) | FAILED | correct: 3362 / 3363; wrong: 1; 45min | holly-t | libcp2k: add set_cell to libcp2k |
5a80462 (-2820) | FAILED | correct: 3362 / 3363; wrong: 1; 43min | abussy | XAS_TDP| fixup |
6e60622 (-2821) | FAILED | correct: 3361 / 3362; wrong: 1; 42min | Robert Schade | new citations (#933) |
ce96559 (-2822) | FAILED | correct: 3361 / 3362; wrong: 1; 42min | Ole Schütt | Manual: Fix generate_sitemap.py |
937b9d8 (-2823) | bernstei | Fix bug in AD_LANGEVIN thermostat that made it fail with anything except REGION GLOBAL | ||
720a983 (-2824) | FAILED | correct: 3361 / 3362; wrong: 1; 43min | Ole Schütt | Move to Python3 - Part 2 |
8ba70f2 (-2825) | FAILED | correct: 3361 / 3362; wrong: 1; 41min | Ole Schütt | Move to Python3 |
99a5310 (-2826) | FAILED | correct: 3361 / 3362; wrong: 1; 43min | Hans Pabst | updated tolerance (#925) |
de96561 (-2827) | Hans Pabst | Mark variables only involved in CPASSERT as used | ||
424586f (-2828) | Patrick Seewald | RI-HFX: compressed data needs to be updated if tensor is redistributed | ||
c025a0f (-2829) | Patrick Seewald | RI-HFX: fix regtests and overflow error message | ||
0996883 (-2830) | Patrick Seewald | RI-HFX: higher default precision for compression | ||
9d3c459 (-2831) | Patrick Seewald | 3-center libint integrals: remove duplicate code | ||
5a5fcdf (-2832) | Patrick Seewald | RI-HFX: reduce memory by compressing tensor data | ||
aa8e558 (-2833) | OK | correct: 3362 / 3362; 41min | Ole Schütt | Manual: Fix typo in deprecation notice |
ba3f5fd (-2834) | Ole Schütt | Manual: Add deprecation and removal notices | ||
e9c62eb (-2835) | Ole Schütt | Manual: Write keyword removal status to xml | ||
2e995ee (-2836) | OK | correct: 3362 / 3362; 42min | Juerg Hutter | Initialize arrays #890 (#917) |
75ef8b1 (-2837) | OK | correct: 3362 / 3362; 42min | Fabian Ducry | Csr write (#915) |
40deda8 (-2838) | OK | correct: 3362 / 3362; 43min | Hans Pabst | Dashboard fixes on top of #913 (#916) |
542d4af (-2839) | OK | correct: 3362 / 3362; 43min | Hans Pabst | Exp radius (#913) |
8911803 (-2840) | OK | correct: 3362 / 3362; 41min | Matthias Krack | Drop Intel compiler flag -fp-model precise |
3a19c73 (-2841) | OK | correct: 3362 / 3362; 42min | Hans Pabst | Fixed remaining Dashboard results (#910) |
c495b55 (-2842) | OK | correct: 3362 / 3362; 42min | Hans Pabst | Dashboard fixes on top of #905 (#908) |
f34dd08 (-2843) | FAILED | correct: 3359 / 3362; wrong: 3; 42min | Hans Pabst | fixed perf.regression introduced with #444 (#905) |
36d56ed (-2844) | Juerg Hutter | Avoid 0**0 #890, follow up to #892 (#907) | ||
e214989 (-2845) | Fabian Ducry | Kab param (#904) | ||
ecf4ed0 (-2846) | Matthias Krack | Add ARM GNU regression tester | ||
7f52683 (-2847) | FAILED | correct: 3360 / 3361; wrong: 1; 43min | Patrick Seewald | RI HFX: minor change in filtering |
93b02dc (-2848) | FAILED | correct: 3360 / 3361; wrong: 1; 42min | Patrick Seewald | RI-HFX: change contraction order in RI-RHO variant |
a2a2383 (-2849) | Dr. Mathieu Taillefumier | Update to latest version of cosma | ||
6487720 (-2850) | FAILED | correct: 3360 / 3361; wrong: 1; 42min | Hans Pabst | Updated reference values on top of #444 (#901) |
e5bafc3 (-2851) | FAILED | correct: 3356 / 3361; wrong: 5; 42min | Hans Pabst | ao_util: optimized exp_radius (#444) |
f0d6626 (-2852) | Matthias Krack | Fix type mismatch | ||
0a2361e (-2853) | OK | correct: 3361 / 3361; 42min | Matthias Krack | Reduce memory footprint of 2 regtests |
fdc6cde (-2854) | OK | correct: 3361 / 3361; 42min | Matthias Krack | PSI regtester update (Intel v19.0.4.243 -> 19.1.1.217) |
6a92cca (-2855) | Matthias Krack | PSI regtester update (gnu 7.4.0 -> 8.3.0) | ||
3dae760 (-2856) | Matthias Krack | Explicit instead of implicit type conversion | ||
39a048b (-2857) | OK | correct: 3361 / 3361; 41min | Patrick Seewald | use double precision to fix convention violation |
b04255b (-2858) | OK | correct: 3361 / 3361; 42min | Matthias Krack | Remove redundant line |
ae907ff (-2859) | Matthias Krack | Switch build order due to dependencies | ||
2526c2b (-2860) | Matthias Krack | Enable ELPA build on a non-x86_64 architecture | ||
42290db (-2861) | Matthias Krack | Add k point weight to band structure printout | ||
728f956 (-2862) | OK | correct: 3361 / 3361; 43min | Juerg Hutter | Avoid 0**0 calclulations (#892) |
885f58d (-2863) | OK | correct: 3361 / 3361; 43min | Juerg Hutter | Fix PW92 functional : high-density limit starting at rs=0.5 (#891) |
6415e23 (-2864) | OK | correct: 3361 / 3361; 42min | Patrick Seewald | low-scaling RPA: bug fix |
73c3e10 (-2865) | Patrick Seewald | Update DBCSR | ||
098a9ae (-2866) | Patrick Seewald | RI HFX: improve defaults & input | ||
c1d5dea (-2867) | Patrick Seewald | fix due to DBCSR update | ||
4826a90 (-2868) | Patrick Seewald | update DBCSR | ||
d526c34 (-2869) | Patrick Seewald | RI HFX: smaller RI basis to lower libint requirements (lmax) for regtests | ||
5b80343 (-2870) | Patrick Seewald | RI HFX: remove unneeded filtering | ||
75ea3f3 (-2871) | Patrick Seewald | RI HFX: extend batched contraction to save memory for RI-RHO variant | ||
c9a73d8 (-2872) | Patrick Seewald | RI HFX: better load balancing for RI-MO variant | ||
2b878fb (-2873) | OK | correct: 3361 / 3361; 43min | Michael Lass | submatrix_dissection: use message_passing instead of dbcsr_mpiwrap |
3e7b916 (-2874) | OK | correct: 3361 / 3361; 41min | Juerg Hutter | Local energy: no local core charge available case added (#885) |
91d9f7f (-2875) | OK | correct: 3361 / 3361; 43min | abussy | Smarter buffer allocation for LIBXSMM 3-center contraction |
f2d83e1 (-2876) | OK | correct: 3361 / 3361; 45min | Tiziano Müller | parsing: add options to mark keywords as deprecated/removed |
4019062 (-2877) | Tiziano Müller | benchmarks/tests: replace old-style RI_AUX_BASIS_SET syntax | ||
603c962 (-2878) | Augustin Bussy | Optimization of 3-center integrals contraction using LIBXSMM (#875) | ||
55f6b15 (-2879) | OK | correct: 3361 / 3361; 43min | abussy | Updating regtests depending on fixed def2-SVP Hydrogen |
a078520 (-2880) | FAILED | correct: 3358 / 3361; wrong: 3; 41min | Ole Schütt | Toolchain: Disable runtime warning about temporary arrays. |
d7638b7 (-2881) | FAILED | correct: 3358 / 3361; wrong: 3; 43min | Eisuke Kawashima | Fix def2-SVP basis for hydrogen |
165fdc2 (-2882) | OK | correct: 3361 / 3361; 43min | Patrick Seewald | adapt regtest tolerance |
72cfd92 (-2883) | Patrick Seewald | XAS_TDP: Remove unused variable | ||
42512eb (-2884) | Patrick Seewald | RI HFX: optimize block sizes for GPUs (RI-MO variant only) | ||
65eea7c (-2885) | OK | correct: 3361 / 3361; 45min | Tiziano Müller | Makefile: set the default ARCH from a Spack env if available |
a91bc39 (-2886) | OK | correct: 3361 / 3361; 44min | Hans Pabst | collect code optimizations on top of #864 and #868 (#869) |
3046fae (-2887) | OK | correct: 3361 / 3361; 42min | Ole Schütt | Toolchain: Fix Pexsi build on Fedora |
1f35520 (-2888) | Hans Pabst | Make use of extreme value determined by revised eri_3center/overlap3 (#868) | ||
cb19e62 (-2889) | OK | correct: 3361 / 3361; 43min | Ole Schütt | Adjust tolerance of QS/regtest-gapw-4/CO_xastpxfh_pdos.inp |
74173cb (-2890) | Ole Schütt | Adjust tolerance of QS/regtest-gpw-5/si8_pulay_inverse.inp | ||
4d94b9f (-2891) | Ole Schütt | Adjust tolerance of QS/regtest-gpw-4/H2-geo-4.inp | ||
71703c0 (-2892) | Ole Schütt | Docker: Give i-Pi a bit more time to startup | ||
9927c90 (-2893) | Patrick Seewald | low-scaling RPA: bug fix | ||
3e62b4a (-2894) | Patrick Seewald | Update DBCSR | ||
59d1c67 (-2895) | Aliaksandr Yakutovich | Simplify aiida test. | ||
644c9ba (-2896) | Hans Pabst | eri_3center optional extreme value and improved pgf_sum_2c_gspace_1d_deltal | ||
c893732 (-2897) | OK | correct: 3361 / 3361; 43min | Ole Schütt | Docker: Set timeout on i-pi test |
a67c735 (-2898) | Ole Schütt | Toolchain: Enable OpenMP for coverage and valgrind runs | ||
8e60251 (-2899) | Ole Schütt | Toolchain: Enable PESXI only with OpenMP | ||
10ffc88 (-2900) | Ole Schütt | Dashboard: Html escape commit messages and authors | ||
4c2feed (-2901) | Hans Pabst | This restores the original code of atom_operators.F (minus some minor format adjustments). | ||
9b4ddb7 (-2902) | Hans Pabst | Prettify. | ||
100f1cb (-2903) | Hans Pabst | Use more flexible "rank-remapping" (non-F08). In fact, this pattern can "cast" without restrictions regarding the source/target ranks unlike F08's rank-remapping syntax. The expression, "mat => omat(1:ii, 1:ii)" on the other hand produces an array-temporary. | ||
b1edebd (-2904) | Hans Pabst | Improved support for Cray Compiler. | ||
d345794 (-2905) | Juerg Hutter | UPF potentials without nonlocal part: skip array copy #857 (#860) | ||
f721000 (-2906) | Eisuke Kawashima | Implement tools/toolchain/scripts/install_intelmpi.sh | ||
d3bb141 (-2907) | Tiziano Müller | toolchain: use FAST_MATH_LIBS if no reflapack was requested | ||
382682f (-2908) | Michael Lass | toolchain: avoid use of arch in install scripts | ||
6124675 (-2909) | Ole Schütt | Toolchain: Add Licenses section to Readme | ||
c6ea91f (-2910) | Ole Schütt | Toolchain: Merge Readme files | ||
243d468 (-2911) | Ole Schütt | Toolchain: Update PEXSI to version 1.2.0 | ||
94a0356 (-2912) | Ole Schütt | Toolchain: Update SuperLU_DIST to version 6.1.0 | ||
1503380 (-2913) | Ole Schütt | Toolchain: Remove METIS and ParMETIS | ||
da85d78 (-2914) | Ole Schütt | toolchain: Disable Cosma when MPI is unavailable | ||
4c021fa (-2915) | OK | correct: 3355 / 3355; 24min | Taillefumier Mathieu | Add cosma as a replacement of the scalapack matrix multiplication |
3265c56 (-2916) | OK | correct: 3355 / 3355; 26min | Patrick Seewald | DBCSR update: changes in tensor API (#842) |
063995b (-2917) | OK | correct: 3355 / 3355; 23min | Jan Wilhelm | sort the basis in the low-scaling GW performance test to improve performance |
674f4d1 (-2918) | Jan Wilhelm | remove left-over test | ||
b06dc2f (-2919) | OK | correct: 3355 / 3355; 23min | Patrick Seewald | Change defaults for RI metric for low-scaling RPA methods |
5b90666 (-2920) | OK | correct: 3356 / 3356; 24min | Jan Wilhelm | print warning instead of abort in case a quasiparticle energy level doesn't converge |
9040e97 (-2921) | OK | correct: 3356 / 3356; 24min | Patrick Seewald | Fix sorting of basis exponents together with GAPW |
c2e2fb2 (-2922) | OK | correct: 3356 / 3356; 23min | Juerg Hutter | CDFT Hirshfeld charges: indexing bug fix. (#849) |
dab5da9 (-2923) | abussy | XAS_TDP| scaled down regtest | ||
470af4c (-2924) | OK | correct: 3356 / 3356; 23min | Hans Pabst | avoid array temporaries (#843) |
fa71a08 (-2925) | abussy | XAS_TDP| Fixed OMP critical for intel compiler | ||
442d695 (-2926) | abussy | XAS_TDP| Reintroduced TC RI_METRIX + fixes | ||
fffc99a (-2927) | abussy | XAS_TDP| Updated ADMM regtest for GGA correction | ||
5080e9c (-2928) | abussy | XAS_TDP| Added SOC warning | ||
0e1145a (-2929) | abussy | XAS_TDP| 3-center integrals refactoring (storing in dbcsr_tensors instead of o3c_containers) | ||
5200a57 (-2930) | abussy | Slight refactoring + OMP parallelizaiton of qs_harmonics_atom.F | ||
ea7686c (-2931) | abussy | XAS_TDP| Removed truncated Coulomb operator from RI_METRIC | ||
445b182 (-2932) | abussy | XAS_TDP| Kernel matrix minor refactoring | ||
99ee7b4 (-2933) | abussy | XAS_TDP| Tightened regtests thresholds | ||
398120c (-2934) | abussy | XAS_TDP| Imporved MPI parallelization in xc-kernel integration | ||
cb0bfe3 (-2935) | OK | correct: 3355 / 3355; 22min | Ole Schütt | Toolchain: Fix intel apt source.list |
131b0f9 (-2936) | OK | correct: 3355 / 3355; 24min | Patrick Seewald | RI-HFX: minor fix for output handling |
4c2c608 (-2937) | OK | correct: 3355 / 3355; 23min | Jan Wilhelm | use all eigenvalues when inverting the overlap matrix in MP2/RPA/GW |
a068fe9 (-2938) | Jan Wilhelm | enable scGW0 with RI for the exchange self-energy | ||
ff90d05 (-2939) | OK | correct: 3354 / 3354; 23min | Patrick Seewald | RI HFX: abort with a meaningful message if tensors are empty |
645b7d2 (-2940) | OK | correct: 3354 / 3354; 23min | Frederick Stein | Fix thresholds of regtests QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp and QS/regtest-hfx-ri/H2O-hfx-coulomb.inp to match Dashboard regtester Ubuntu, GCC 8 (ssmp) |
efadb02 (-2941) | OK | correct: 3354 / 3354; 22min | Matthias Krack | Switch to latest libxsmm release 1.15 |
a5caa18 (-2942) | Matthias Krack | Elaborate band structure output | ||
7082766 (-2943) | Matthias Krack | Add missing unit | ||
8d38fd4 (-2944) | Matthias Krack | Fix subscript typo | ||
485273c (-2945) | Michael Lass | Work around issues with OOP and OpenMP in older GCC versions | ||
b43706d (-2946) | Juerg Hutter | Bug fix: uninitialized variable #833 (#834) | ||
6e3ab89 (-2947) | OK | correct: 3354 / 3354; 24min | Ole Schütt | Docker: Add python3 to install_basics.sh |
9acbd65 (-2948) | Hans Pabst | LIBXSMM 1.15 (#830) | ||
6f99876 (-2949) | OK | correct: 3354 / 3354; 25min | Jan Wilhelm | Shifted warning into mp2_grids, removed code that was used with mixed Minimax-Clenshaw grids that are not in the code any more |
0afc160 (-2950) | Jan Wilhelm | removed empty line | ||
4755e83 (-2951) | OK | correct: 3354 / 3354; 22min | Jan Wilhelm | separate internal filter for low-scaling methods; adapt GW regtest (#828) |
40b9ef4 (-2952) | OK | correct: 3354 / 3354; 22min | Eisuke Kawashima | Fix typo |
0d0e004 (-2953) | Ole Schütt | prettify: Stop removing certain comments | ||
698580b (-2954) | Ole Schütt | Toolchain: Fix PKG_CONFIG_PATH in install_fftw.sh (Louis Stuber) | ||
5bfd09c (-2955) | Frederick Stein | HFX: Add longrange potential for ADMM | ||
f37d4cf (-2956) | Frederick Stein | MP2: Fix wrong format string | ||
2dbb97e (-2957) | Frederick Stein | XC: Bugfix srLDA | ||
e5e83c5 (-2958) | Michael Lass | LS: reuse matrix_s_sqrt_inv when using sign_symmetric | ||
46d7e16 (-2959) | Michael Lass | density_matrix_sign: make new arguments optional | ||
b2deae6 (-2960) | Michael Lass | submatrix_types: use sort from util | ||
8629c76 (-2961) | Michael Lass | Adhere to coding conventions | ||
76527c1 (-2962) | Michael Lass | Add regtests for symmetric sign calculation and submatrix method | ||
a540c23 (-2963) | Michael Lass | Add bibliography entry for submatrix method | ||
650a7fd (-2964) | Michael Lass | LS: Add direct solver for sign method on submatrices | ||
fb312fe (-2965) | Michael Lass | LS: Add sign calculation based on submatrix method | ||
c2469e9 (-2966) | Michael Lass | LS: Add symmetric orthogonalization | ||
c739195 (-2967) | Michael Lass | Add implementation of the submatrix method | ||
7acb429 (-2968) | Michael Lass | Add methods and types required for submatrix method | ||
d240586 (-2969) | Eisuke Kawashima | tools/toolchain: Use MPICC, MPICXX and MPIFC variables to build toolchain | ||
304f5e8 (-2970) | Ole Schütt | Benchmarks: Remove obsolete MAP_CONSISTENT keyword | ||
815b46f (-2971) | Ole Schütt | Docker: Add input check for benchmarks | ||
d4fd0e2 (-2972) | OK | correct: 3347 / 3347; 24min | shoshijak | benchmarks/QS_mp2_rpa/32: fix included file name |
51a2e8e (-2973) | Jan Wilhelm | update input of performance benchmarks | ||
329ceef (-2974) | Patrick Seewald | RI-HFX: minor fixes | ||
05aa757 (-2975) | Juerg Hutter | Multiplication in int_8 | ||
776b15a (-2976) | rzk1 | Fix ielem bug: compute_gradient in almo_scf_optimizer.F (#800) | ||
08691cf (-2977) | OK | correct: 3347 / 3347; 25min | Patrick Seewald | RI HFX: Adjust threshold for H2O-hfx-identity.inp |
6f13f0d (-2978) | Alfio Lazzaro | Update DBCSR to v2.1.0-rc10 (#809) | ||
1736ca2 (-2979) | Juerg Hutter | Avoid integer overflow in hash calculation (#812) | ||
e22ab4c (-2980) | Patrick Seewald | RI HFX: remove unstable regtest | ||
799f336 (-2981) | Patrick Seewald | RI HFX: converge regtests with a tighter EPS_SCF | ||
4ea7bcf (-2982) | Patrick Seewald | RI HFX: use cp_fm_power to calculate square root/inverse of (P|Q) by default | ||
781aeec (-2983) | Patrick Seewald | RI HFX: fix memory leak | ||
77a02e3 (-2984) | Patrick Seewald | RI HFX: fix access to undefined pointer | ||
8bd161b (-2985) | FAILED | correct: 3347 / 3348; wrong: 1; 23min | Ole Schütt | toolchain: Fix Dockerfile.cuda_mkl |
9fba167 (-2986) | Jan Wilhelm | Change input structure of wavefunction correlation section (#806) | ||
f483131 (-2987) | FAILED | correct: 3344 / 3345; wrong: 1; 23min | Patrick Seewald | RI HFX: print DBCSR performance |
49797a4 (-2988) | Patrick Seewald | RI HFX: optionally calculate condition number of (P|Q) matrices | ||
cc63489 (-2989) | Patrick Seewald | Fixing copyright banners | ||
537ca35 (-2990) | Patrick Seewald | RI HFX: fix regtests | ||
f21a202 (-2991) | Patrick Seewald | RI HFX: Fix stack overflow | ||
4f6b32e (-2992) | Patrick Seewald | remove unnecessary calls to dbcsr_t_clear | ||
95c38f7 (-2993) | Patrick Seewald | RI HFX: impose sparsity of 3-centers integrals to contracted tensor | ||
28fe9f5 (-2994) | Patrick Seewald | RI HFX: change contraction order for RI-RHO variant | ||
fc268b6 (-2995) | Patrick Seewald | RI HFX: adopt recent optimizations from low-scaling RPA | ||
c715faa (-2996) | Patrick Seewald | RI HFX: batched contraction to save memory (RI-MO variant only) | ||
55658f6 (-2997) | Patrick Seewald | RI HFX: make MOs optional | ||
aa2718a (-2998) | Patrick Seewald | RI HFX: fix regtests | ||
e32a109 (-2999) | Patrick Seewald | RI HFX: minor tweaks for block sizes and complete output of parameters | ||
3568f8f (-3000) | Patrick Seewald | RI HFX: localized MOs | ||
cb18fd8 (-3001) | Patrick Seewald | RI HFX: save memory by storing 3-center integral tensor in symmetric format | ||
ee77ca9 (-3002) | Patrick Seewald | RI HFX: introduce filter parameter for 3-center integrals storage | ||
c75f7a8 (-3003) | Patrick Seewald | RI HFX: minor documentation improvement | ||
4a71912 (-3004) | Patrick Seewald | RI HFX: filter matrices after dense operations | ||
4bdf3ba (-3005) | Patrick Seewald | RI HFX: refactoring and improved output | ||
a091854 (-3006) | Patrick Seewald | RI HFX: more stable dense methods (scalapack) for matrix inverse and square root | ||
1d0b8c2 (-3007) | Patrick Seewald | RI HFX: make invert_hotelling verbose | ||
a11e60e (-3008) | Patrick Seewald | RI HFX: use different filter_eps for 2c integral tensor | ||
f7de199 (-3009) | Patrick Seewald | RI HFX: optimized process grid for (MO RI AO) tensor | ||
3c30079 (-3010) | Patrick Seewald | RI HFX: filtering of DBCSR matrices/tensors | ||
8bf9862 (-3011) | Patrick Seewald | RI HFX: optimized process grids | ||
fde91e8 (-3012) | Patrick Seewald | RI HFX: memory optimizations | ||
2af6057 (-3013) | Patrick Seewald | RI HFX: split blocks of combined dimension | ||
8367ac9 (-3014) | Patrick Seewald | RI HFX: fix for OpenMP | ||
13bfdf8 (-3015) | Patrick Seewald | RI HFX: set initial value for auto_basis_ri_hfx | ||
f874287 (-3016) | Patrick Seewald | RI implementation of Hartree-Fock exchange | ||
295a4e9 (-3017) | Patrick Seewald | update DBCSR | ||
3988e81 (-3018) | OK | correct: 3335 / 3335; 23min | Ole Schütt | Readme: Add link to cp2k.org/funding |
0d12301 (-3019) | Ole Schütt | Conventions: Add check for portable filenames | ||
3390b8d (-3020) | Ole Schütt | Toolchain: Remove colon from filenames | ||
1e5064a (-3021) | OK | correct: 3335 / 3335; 21min | Ole Schütt | Dashboard: Add fedora-psmp tester |
bc478fe (-3022) | OK | correct: 3335 / 3335; 22min | Ole Schütt | docker: Remove obsolete computation of non-fixed reference values |
9ec25a5 (-3023) | Ole Schütt | docker: Add Fedora support to install_basics.sh | ||
56f8c45 (-3024) | Ole Schütt | toolchain: Fix Dockerfile.cuda_mkl | ||
ac0eadd (-3025) | Jan Wilhelm | revert intents to original state | ||
2209383 (-3026) | Jan Wilhelm | undeclare some intents | ||
8853cb6 (-3027) | Jan Wilhelm | add intents | ||
d0b00c5 (-3028) | Jan Wilhelm | pure subroutine, remove allocatable restriction to arrays | ||
8b35586 (-3029) | Jan Wilhelm | adapt header | ||
4b96d41 (-3030) | Jan Wilhelm | removed comments | ||
f8309d9 (-3031) | Jan Wilhelm | remove dummy variables | ||
23484a8 (-3032) | Jan Wilhelm | set minimax_exp.F in original state | ||
53c0abc (-3033) | Jan Wilhelm | Add minimax grids with 26, 28, 30, 32, 34 that enable accuracy of < 0.01 eV for the GW100 test set. Remove mixed Clenshaw-Curtis/minimax grids. | ||
69f1a64 (-3034) | OK | correct: 3337 / 3337; 22min | Ole Schütt | toolchain: Add Fedora support |
f4680f8 (-3035) | Ole Schütt | toolchain: Reduce number of layers in Dockerfile | ||
552c70d (-3036) | Matthias Krack | Add GTH-PP and MOLOPT basis set for U to database | ||
43c5108 (-3037) | Eisuke Kawashima | Set VDWXC_DIR to enable SIRIUS to find libvdwxc | ||
bff3c63 (-3038) | OK | correct: 3337 / 3337; 23min | Patrick Seewald | Low-scaling RPA/GW: bug fixes / documentation |
73e2052 (-3039) | OK | correct: 3337 / 3337; 24min | Ole Schütt | Merge pull request #787 from oschuett/current2 |
fff91b3 (-3040) | Ole Schütt | Prettify | ||
2526173 (-3041) | Ole Schütt | Format all Python files with black | ||
6a8ff8f (-3042) | Ole Schütt | Docker: Run formatting check on all files | ||
e7c7ed1 (-3043) | Ole Schütt | Migrate MD initialization test to Fist | ||
268211a (-3044) | OK | correct: 3338 / 3338; 23min | Matthias Krack | Adjust tolerance |
64e21a5 (-3045) | FAILED | correct: 3337 / 3338; wrong: 1; 22min | Patrick Seewald | Update low-scaling Laplace-MP2 regtests |
3709989 (-3046) | Patrick Seewald | Low-scaling Laplace-MP2: fix uninitialized values | ||
689a4bb (-3047) | Patrick Seewald | Low-scaling RPA: fix out-of-bounds array access for k points | ||
5297764 (-3048) | Patrick Seewald | update DBCSR | ||
0689b8a (-3049) | Patrick Seewald | Low-scaling RPA/GW: update regtests | ||
7d7496d (-3050) | Patrick Seewald | Low-scaling RPA: enable MEMORY_CUT 5 / batched contraction by default | ||
8784d52 (-3051) | Patrick Seewald | low-scaling RPA/GW: fix uninitialized value | ||
6ca3058 (-3052) | Patrick Seewald | low-scaling RPA/GW: document parameters outside of IM_TIME section | ||
25c05e1 (-3053) | Patrick Seewald | low-scaling RPA/GW: improved input / output | ||
67d0e8e (-3054) | Patrick Seewald | Update DBCSR | ||
b5fa45f (-3055) | Patrick Seewald | Low-scaling RPA/GW: Reduce memory bottleneck of 3-center integral calculation | ||
24abbe5 (-3056) | Patrick Seewald | Low-scaling RPA: adapt regtests | ||
9b43173 (-3057) | Patrick Seewald | Low-scaling RPA/GW: remove legacy code that causes problems | ||
3e04d33 (-3058) | Patrick Seewald | low-scaling RPA/GW: sort basis sets with respect to exponent | ||
11157cc (-3059) | Patrick Seewald | low-scaling RPA/GW: optimizations and refactoring | ||
61790e2 (-3060) | mattiatj | clean-up: ALLOCATABLE instead of POINTER, descriptions for output files, deallocations | ||
ba79d66 (-3061) | mattiatj | clean-up: ALLOCATABLE instead of POINTER, descriptions for output files, deallocations | ||
1ead53a (-3062) | mattiatj | use symmetric neighbourlist to construct commutators (anti-symmetric) | ||
7ffaae8 (-3063) | mattiatj | use MATMUL instead of dgemm for building the non-local commutators | ||
6197a62 (-3064) | mattiatj | Put integral calculation over gth basis set and ppnl projectors in sap_kind_types and extend for moments | ||
c680f98 (-3065) | mattiatj | minor adaptions and comments | ||
5612872 (-3066) | mattiatj | Only calculate commutators if RTP, print momenta in vel. repr. in exponential notation | ||
3a04bf1 (-3067) | mattiatj | clean up | ||
a041acb (-3068) | mattiatj | add second reference point in DFT%PRINT%MOMENTS | ||
c212c32 (-3069) | mattiatj | Add non local commutator term for the application of periodic delta pulse | ||
2c756f6 (-3070) | mattiatj | Add calculation of nl commutator expectation values and add to conv. calculation for magnetic dip. moment and velocity reprs. | ||
5a454a7 (-3071) | mattiatj | Add keyword and refpoint for non local commutator | ||
1202fe0 (-3072) | mattiatj | Adapt non-local commutator calculation for vel. reprs. of magn. dipole and el. quadrupole moments. Refpoint is missing still | ||
0725d8b (-3073) | mattiatj | Calculate moments and derivatives simultaneously if quadrupole in vel. reprs. is requested | ||
e9e97cc (-3074) | mattiatj | Add vel. reprs. expectation value calcuations | ||
f71d87e (-3075) | mattiatj | Integral calculation for quadrupole in vel reprs. | ||
7b03120 (-3076) | mattiatj | Add all pointer stuff; integrals are missing still | ||
a8230b8 (-3077) | mattiatj | Add print functionality for vel. repr. expectation values | ||
c2570cb (-3078) | mattiatj | Add keyword VEL_REPRS for RTP velocity representations and adapt routines | ||
fbd5a85 (-3079) | Tiziano Müller | prettify: fix logger/exception-handling issues | ||
ae3c58d (-3080) | Tiziano Müller | prettify: drop Python 2 imports | ||
febe55d (-3081) | Tiziano Müller | prettify: print message about prettified file | ||
58ebbcb (-3082) | Tiziano Müller | pre-commit: run prettify with --no-report-errors | ||
07dd7ba (-3083) | Tiziano Müller | pre-commit-config: update hooks, exclude fypp | ||
2a0f2a8 (-3084) | FAILED | correct: 3334 / 3338; wrong: 4; 21min | Jan Wilhelm | Simplify input (#783) |
76d510d (-3085) | FAILED | correct: 3337 / 3338; wrong: 1; 22min | zjing7 | Fixed a bug of reading VIB_EIGS_FILE_NAME and add test for MD initialization |
26675c8 (-3086) | OK | correct: 3336 / 3336; 23min | Ole Schütt | docker: Set OMP_NUM_THREADS in i-PI test |
9844dd2 (-3087) | OK | correct: 3336 / 3336; 21min | Jan Wilhelm | Remove unused input variables, optional printing of self-energy for real frequency (#776) |
d93e06c (-3088) | OK | correct: 3332 / 3332; 23min | Harald Forbert | Speedup dipole correction regtests [sghosh] |
5bb94eb (-3089) | OK | correct: 3332 / 3332; 23min | Ole Schütt | grid: Add grid_api.F |
e3a5540 (-3090) | Ole Schütt | grid: Remove lmax_global argument from collocate_pgf_product | ||
9f75210 (-3091) | Ole Schütt | grid: Merge idir and ir into ga_gb_function argument | ||
e4387f1 (-3092) | Ole Schütt | grid: Move collocate_gauge_ortho into qs_linres_current.F | ||
e1bf4e7 (-3093) | OK | correct: 3332 / 3332; 21min | Ole Schütt | grid: Move radius calculation out of integrate_pgf_product |
5dc668a (-3094) | Ole Schütt | grid: Move radius calculation out of collocate_pgf_product | ||
4470b2e (-3095) | Ole Schütt | Remove MAP_CONSISTENT input keyword by hard coding it to TRUE | ||
ae38e45 (-3096) | Ole Schütt | Remove MAP_CONSISTENT from all regtests | ||
5e79acd (-3097) | Ole Schütt | Enable MAP_CONSISTENT for all regtests | ||
887ea00 (-3098) | Eisuke Kawashima | Add .github/CONTRIBUTING.md | ||
f00cd85 (-3099) | OK | correct: 3332 / 3332; 21min | Tiziano Müller | re-prettify after prettifier change |
6e412ea (-3100) | Jacob Wilkins | Switch prettify to Python 3 for f-strings | ||
da071e1 (-3101) | Jacob Wilkins | Convert to RE builder style | ||
4574fad (-3102) | Jacob Wilkins | Update normalizeFortranFile.py | ||
9cabac6 (-3103) | OK | correct: 3332 / 3332; 23min | Jan Wilhelm | disable mixed Minimax-Clenshaw grid for Laplace MP2 |
0482296 (-3104) | FAILED | correct: 3326 / 3332; wrong: 2; failed: 4; 23min | rzk1 | Direct unconstrained variable-metric localization of one-electron orbitals (#762) |
abecc61 (-3105) | Ole Schütt | do_regtest: Pass cp2k root dir as first argument to unit tests | ||
14c1adf (-3106) | Ole Schütt | toolchain: Add -std=c99 -Wall -Wextra -Werror to CFLAGS | ||
ce4d3d3 (-3107) | Ole Schütt | grid: Remove redundant rab2 argument | ||
a8ceefa (-3108) | FAILED | correct: 3324 / 3330; wrong: 2; failed: 4; 23min | Patrick Seewald | MP2/RPA: generate RI basis early |
b51c98a (-3109) | Jan Wilhelm | evGW regtest for cubic scaling GW | ||
421e1e2 (-3110) | Jan Wilhelm | fix leak | ||
d7d6b6e (-3111) | Jan Wilhelm | deleted helper function | ||
3e3db28 (-3112) | Jan Wilhelm | deallocate dbcsr matrix | ||
95af3ad (-3113) | Jan Wilhelm | improved GW time/frequency treatment | ||
0c14805 (-3114) | Jan Wilhelm | added references | ||
860eb82 (-3115) | Patrick Seewald | update dbcsr | ||
08fb5cc (-3116) | Patrick Seewald | Revert "Rollback to DBCSR 2.0.1" | ||
c772d90 (-3117) | OK | correct: 3328 / 3328; 23min | Eisuke Kawashima | Update DOI resolver |
23848c0 (-3118) | OK | correct: 3328 / 3328; 22min | Frederick Stein | Disp: Add D3(0) and D3(BJ) parameters for further functionals |
bb043b1 (-3119) | Ole Schütt | grid: Remove unused GRID_FUNC_ARB | ||
c695f28 (-3120) | Ole Schütt | grid: Rename ga_gb_function constants | ||
4e7a03d (-3121) | Ole Schütt | grid: Move lgrid out of collocate_pgf_product | ||
4aa15e0 (-3122) | Ole Schütt | grid: Rename integrate_pgf_product_rspace to integrate_pgf_product | ||
fa7020f (-3123) | Ole Schütt | grid: Move collocate/integrate_pgf_product into grid package | ||
03ecb2c (-3124) | Ole Schütt | grid: Rename collocate_pgf_product_rspace to collocate_pgf_product | ||
b5c7b16 (-3125) | Ole Schütt | Move collocate_pgf_product_gspace into xray_diffraction.F where it's used | ||
826f8f8 (-3126) | Ole Schütt | grid: Move dist_ab into task_type | ||
cd7f38e (-3127) | Ole Schütt | grid: Store pair as multiple fields in task_type | ||
a3a54d7 (-3128) | Ole Schütt | grid: Replace integer array with task_type | ||
af259e7 (-3129) | OK | correct: 3328 / 3328; 21min | Matthias Krack | Perform explicit copy instead of pointer assignment (work-around for Intel compiler which fixes one of the failing tests) |
8c6c3a5 (-3130) | Matthias Krack | Bug fix for ec | ||
cf7cce6 (-3131) | Matthias Krack | Use only round brackets | ||
40778af (-3132) | OK | correct: 3328 / 3328; 23min | Harald Forbert | pretty |
5ffbcad (-3133) | Harald Forbert | Add surface dipole correction [sghosh] | ||
fe4cce7 (-3134) | OK | correct: 3326 / 3326; 23min | Matthias Krack | Add avx support if available |
349732c (-3135) | Matthias Krack | Drop -ftree-vectorize flag | ||
3cbb777 (-3136) | Matthias Krack | Upgrade to the latest OpenMPI release 4.0.2 | ||
ac1d0be (-3137) | Matthias Krack | Upgrade to the latest MPICH release 3.3.2 | ||
7c06e98 (-3138) | OK | correct: 3326 / 3326; 22min | Matthias Krack | Add -mtune flag also arch files |
a86d29d (-3139) | Matthias Krack | Use latest ScaLAPACK release 2.1.0 | ||
75e8e09 (-3140) | Matthias Krack | Add -mtune flag | ||
fcafda6 (-3141) | Matthias Krack | Use latest OpenBLAS release 0.3.7 | ||
0d7f2f7 (-3142) | Matthias Krack | Enable ELPA build with MKL only | ||
ece3891 (-3143) | Matthias Krack | Link lib to lib64 if needed | ||
6768d22 (-3144) | Matthias Krack | Fix typo | ||
a38f6f0 (-3145) | Matthias Krack | Suppress inclusion of X libraries | ||
8776d31 (-3146) | OK | correct: 3326 / 3326; 24min | Ole Schütt | do_regtest: Fix miscount of unit tests |
a42c4d1 (-3147) | Ole Schütt | do_regtest: Make reference values mandatory | ||
a746631 (-3148) | Ole Schütt | Add reference values to TMC/regtest_ana_post_proc | ||
f5f3144 (-3149) | Ole Schütt | Change Fist/regtest-5-vib/wat_mode_sel*.inp to test type 0 | ||
00acad5 (-3150) | Ole Schütt | Add reference value to SE/regtest-3-4/Al2O3.inp | ||
8df80fb (-3151) | OK | correct: 3326 / 3326; 22min | Ole Schütt | Adjust tolerance of QS/regtest-gpw-1/hf.inp |
611f900 (-3152) | Ole Schütt | SIRIUS: Fix memory leaks | ||
8681da3 (-3153) | rzk1 | Trust-region methods for XALMO optimization (#746) | ||
c1d396c (-3154) | OK | correct: 3323 / 3323; 22min | Sergey Chulkov | Pass individual components of p_env to subroutines instead of p_env itself |
97a21a1 (-3155) | Sergey Chulkov | Convert optional arguments to mandatory ones | ||
5068987 (-3156) | Sergey Chulkov | Unify initialisation of GAPW densities in both ground-state and time-dependent DFT | ||
77949a1 (-3157) | Tiziano Müller | input: restrict charset for preprocessor variable names | ||
ef30ff0 (-3158) | Tiziano Müller | add cli argument -E to set preprocessor variables | ||
ff33c0d (-3159) | Tiziano Müller | preprocessor: introduce defaults for variables | ||
edd8f97 (-3160) | Tiziano Müller | prettify: fix uninentional fprettify skip on Fypp directives | ||
7ea03aa (-3161) | Tiziano Müller | toolchain: fix SIRIUS build with SpFFT on distros with lib64 as libdir | ||
bdacbfd (-3162) | OK | correct: 3323 / 3323; 26min | fbelle | KG contribution to Harris functional forces (#739) |
7532d95 (-3163) | OK | correct: 3323 / 3323; 23min | Ole Schütt | Adjust threshold of QS/regtest-gpw-8/si8_broy_dav_md.inp |
d9369cb (-3164) | Ole Schütt | Adjust threshold of QS/regtest-gapw/OF_gapw_all_lsd_LB.inp | ||
757314a (-3165) | Ole Schütt | Adjust threshold of SE/regtest/st.inp | ||
bcd58d0 (-3166) | Patrick Seewald | Cubic scaling RPA/GW/SOS-MP2: remove legacy code | ||
d857d44 (-3167) | OK | correct: 3326 / 3326; 24min | Ole Schütt | TEST_DIRS: Fix requirements |
eb50032 (-3168) | Ole Schütt | Docker: Abort AiiDA test after 30 minutes | ||
89607a6 (-3169) | OK | correct: 3326 / 3326; 24min | Sergey Chulkov | Remove the 'method' component of the derived type 'qs_control_type' |
7bf9092 (-3170) | OK | correct: 3326 / 3326; 23min | Ole Schütt | SIRIUS: Add LSAN suppressions |
5481b7c (-3171) | Ole Schütt | SIRIUS: Fix memory leaks in interface | ||
a5311b6 (-3172) | Ole Schütt | SIRIUS: Fix unintialized value of pot%zion | ||
e2b44dc (-3173) | Ole Schütt | SIRIUS: Fix string lenght issue with section_name | ||
a7aace4 (-3174) | Ole Schütt | Fix unintialized virial_thread | ||
1dcdc75 (-3175) | Ole Schütt | Toolchain: Enable OpenMP for debug builds | ||
7e45563 (-3176) | Mathieu Taillefumier | Update SIRIUS and spfft to their latest version | ||
2d3efb1 (-3177) | mattiatj | RTP: Update matrix_ks when needed for apply_delta_pulse_periodic | ||
20168dc (-3178) | OK | correct: 3326 / 3326; 24min | abussy | Enabled ADMM with GAPW |
8a41e87 (-3179) | OK | correct: 3316 / 3316; 25min | Matthias Krack | Close down pdbg and ssmp regtester |
7ffa4e9 (-3180) | shoshijak | benchmarks/RPA: fix READMEs | ||
8e9f61f (-3181) | shoshijak | benchmarks/RPA: fix benchmark name for 32 H2O | ||
688071a (-3182) | Juerg Hutter | Scine interface (#730) | ||
922f2e1 (-3183) | Matthias Krack | Undo change for realloc-lhs | ||
556f566 (-3184) | Matthias Krack | Update time stamp | ||
11bf88e (-3185) | Matthias Krack | Report realloc-lhs only as warning | ||
597fd47 (-3186) | OK | correct: 3314 / 3314; 25min | Ole Schütt | QS: Workarounds to allow for explicitly shaped force_thread array as needed for OMP REDUCTION |
fe33886 (-3187) | OK | correct: 3314 / 3314; 23min | Ole Schütt | Docker: Fix REVISION in coverage report |
cb3df64 (-3188) | Ole Schütt | Docker: Upgrade lcov to make it GCC9 compatible | ||
abc2907 (-3189) | Ole Schütt | Conventions: Ignore -Wfunction-elimination | ||
e16d7d6 (-3190) | Ole Schütt | Adjust threshold for regtest-cdft-hirshfeld/HeH-cdft-3.inp | ||
aff32c1 (-3191) | Ole Schütt | Toolchain: Add LSAN suppression for dbcsr_tensor_types | ||
f126dc7 (-3192) | Ole Schütt | Toolchain: Update to GCC 9.2 | ||
cf2ac32 (-3193) | OK | correct: 3306 / 3314; new: 8; 27min | Tiziano Müller | prettify: properly define our own logger |
98c53f2 (-3194) | Matthias Krack | Update convention suppression list for dumpdcd | ||
621ed3d (-3195) | Matthias Krack | Move dumpdcd to motion | ||
735a482 (-3196) | Matthias Krack | Move dumpdcd to motion | ||
b76123b (-3197) | Matthias Krack | Prettify dumpdcd and drop specific make target | ||
44fb419 (-3198) | Matthias Krack | Update copyright | ||
ce3b7e1 (-3199) | Matthias Krack | Move dumpdcd to src | ||
cf243b8 (-3200) | OK | correct: 3314 / 3314; 23min | Juerg Hutter | Interface to GRRM17 code (#715) |
502ab3a (-3201) | Tiziano Müller | tests: raise tolerance for SE/regtest-3-2/SiO2 | ||
0874cba (-3202) | Matthias Krack | Enable stress tensor with SCCS | ||
50b3b8a (-3203) | Matthias Krack | Label debug output | ||
4f87de9 (-3204) | Matthias Krack | Print current PS order | ||
188010d (-3205) | Juerg Hutter | Refactoring of TDDFPT, new sTDA Kernel (#712) | ||
5e58d94 (-3206) | Juerg Hutter | DOS (GPW/GAPW, xTB, Sirius) (#710) | ||
19acd32 (-3207) | OK | correct: 3289 / 3289; 24min | Tiziano Müller | common/para_env: drop otherwise unused cp_para_env_update |
b8d84a3 (-3208) | Tiziano Müller | adapt to OO-style RNG type and drop unnecessary use of pointers | ||
9579ec3 (-3209) | Tiziano Müller | common/parallel_rng_types: objectification and separate tests | ||
5190897 (-3210) | Tiziano Müller | doxify: fix unnecessary drop of double semicolons | ||
7a9f316 (-3211) | OK | correct: 3288 / 3288; 24min | Mathieu Taillefumier | Updated sirius to the latest official version. |
8a724e3 (-3212) | OK | correct: 3288 / 3288; 24min | Juerg Hutter | Response properties and Harris functionals (#706) |
63f2e15 (-3213) | OK | correct: 3281 / 3281; 23min | Juerg Hutter | OpenMP Refactoring |
99fd567 (-3214) | OK | correct: 3281 / 3281; 22min | Ole Schütt | Docker: Automatically lookup merge sha in run_test_pr.sh |
27260ac (-3215) | Ole Schütt | Black format minimax_to_fortran_source.py | ||
7464463 (-3216) | Ole Schütt | update to 2020 | ||
5cf83a5 (-3217) | OK | correct: 3281 / 3281; 23min | Ole Schütt | Increment CP2K development version number |
e635599 (-3218) | OK | correct: 3273 / 3281; new: 8; 24min | Sergey Chulkov | Fix cp_fm_struct_double. Add missing INTENT statements |
2e6b691 (-3219) | OK | correct: 3273 / 3281; new: 8; 24min | Tiziano Müller | Makefile: re-use REVISION to allow override, warn user |
6e998e3 (-3220) | OK | correct: 3281 / 3281; 23min | Patrick Seewald | fix prettify logging formatter (fixes #692) |
789b032 (-3221) | OK | correct: 3281 / 3281; 22min | Sergey Chulkov | Fix GAPW TDDFPT (MattW) |
3ed042a (-3222) | OK | correct: 3281 / 3281; 22min | Frederick Stein | ATOM: Fix allocation issue |
e13e3ec (-3223) | OK | correct: 3281 / 3281; 23min | Frederick Stein | ATOM: Bugfix semi-analytical exchange potential |
d3394a2 (-3224) | Frederick Stein | ATOM: Fix allocation bug | ||
2ade164 (-3225) | Frederick Stein | ATOM: Improve comments and aborts in get_gauss_hermite_weights | ||
95f9544 (-3226) | Frederick Stein | Tests: Accelerate regtests ATOM/regtest-pseudo | ||
5df80d3 (-3227) | Frederick Stein | XC: Make routine in xc_sr_lda.F PURE | ||
63fac70 (-3228) | Frederick Stein | Tests: Add regtests for semi-analytic integrals and longrange Exchange | ||
ce3c2a2 (-3229) | Frederick Stein | ATOM: Add longrange exchange integrals, Fix Bug for semi-analyti exchange integrals, make routines PURE | ||
ac75381 (-3230) | Frederick Stein | ATOM: Simplify analytic Coulomb/Exchange integrals, Make routines PURE | ||
05316c8 (-3231) | Frederick Stein | Common: Use Fortran intrinsic Bessel functions, modernize bessel_lib.F | ||
4cdeb2f (-3232) | Sergey Chulkov | Fix an uninitialised variable | ||
c633e5d (-3233) | OK | correct: 3277 / 3277; 24min | Sergey Chulkov | Fix printing molecular orbitals in MOLDEN format: |
8bc402c (-3234) | OK | correct: 3277 / 3277; 23min | Ruben Staub | Enable odd number of electrons in S-ALMO |
1b8b36a (-3235) | cschran | PINT: Change logger iteration level for correct force_eval output | ||
d15fe60 (-3236) | OK | correct: 3276 / 3276; 24min | Ole Schütt | Dashboard: Reformat according to black |
56122b2 (-3237) | Ole Schütt | Dashboard: Remove issues column, it's brittle and unused | ||
9c34737 (-3238) | Ole Schütt | Adjust tolerance of QS/regtest-hfx/CH-hfx-md-2.inp | ||
300cada (-3239) | OK | correct: 3276 / 3276; 24min | Patrick Seewald | Fix minimal arch file tester |
0f7c598 (-3240) | OK | correct: 3276 / 3276; 24min | Matthias Krack | Undo arch file cleaning |
03e7fcd (-3241) | Matthias Krack | Clean arch files | ||
0e9de5b (-3242) | Matthias Krack | Update arch files | ||
0599695 (-3243) | Matthias Krack | Strip control codes | ||
62f74d5 (-3244) | Ole Schütt | Docker: Add python3-dev to formatting | ||
ab677a4 (-3245) | Patrick Seewald | Rollback to DBCSR 2.0.1 | ||
31ce44d (-3246) | OK | correct: 3276 / 3276; 25min | Patrick Seewald | low-scaling RPA/GW: fix for memory leak |
d9b2d88 (-3247) | OK | correct: 3276 / 3276; 24min | Patrick Seewald | low-scaling RPA/GW: Various uninitialised variable / memory leak fixes |
97d20a2 (-3248) | FAILED | correct: 3252 / 3276; failed: 24; 24min | Harald Forbert | HELIUM: speed up and prepare for different pair potentials |
7e40921 (-3249) | shoshijak | benchmarks: add results on many nodes for DFT-LS and RPA | ||
4a9b0ec (-3250) | FAILED | correct: 3252 / 3276; failed: 24; 24min | Patrick Seewald | Cubic scaling RPA/GW: different operators for RI metric |
2824b54 (-3251) | Patrick Seewald | Enable GW within DBCSR tensor implementation of low-scaling RPA (#651) | ||
abc627f (-3252) | abussy | XAS_TDP| Removed SYEVR diagonalization option (and all related code) | ||
73cb223 (-3253) | abussy | XAS_TDP| 1) Switched to libint2 for 2-center RI integrals 2) Implemented RI metric for extra screening of exchange integrals | ||
ac91b78 (-3254) | Frederick Stein | Tests: Add Tests with range-separated Double-Hybrids | ||
44530c8 (-3255) | Frederick Stein | XC: Add srLDA The code is based on the Code by Paola Gori-Giorgi (https://www.quantummatter.eu/source-codes-2, MULTIDETERMINANT EXCHANGE-CORRELATION LSD FUNCTIONAL AND POTENTIALS (ALL SPIN POLARIZATIONS, ALL DENSITIES)). I ported it to Fortran 2008 and improved its performance. | ||
ea1ef40 (-3256) | Frederick Stein | XC: Move calc_g and init_pw92 into fypp file This split prepares the addition of srLDA which is based on PW92. | ||
4a6b4eb (-3257) | OK | correct: 3271 / 3271; 23min | Tiziano Müller | add Github Action workflow to create release tarball |
e895437 (-3258) | OK | correct: 3271 / 3271; 23min | Juerg Hutter | Refactoring of bibliography output (#667) |
7f55130 (-3259) | OK | correct: 3271 / 3271; 23min | Tiziano Müller | toolchain: disable automatic build of reflapack |
b633a00 (-3260) | Patrick Seewald | prettify: report warnings with file name and line number | ||
ea85a95 (-3261) | Juerg Hutter | PP and MOLOPT basis sets for Lanthanides: Jun-Bo Lu et al. J. Chem. Theory Comput. 2019, 15, 11, 5987-5997 (#665) | ||
4594d24 (-3262) | OK | correct: 3271 / 3271; 24min | Matthias Krack | Fix leak |
7aeb86b (-3263) | Matthias Krack | Use only realloc-lhs instead of realloc-lhs-all | ||
751739d (-3264) | Matthias Krack | Remove obsolete arch file | ||
0d924dd (-3265) | Matthias Krack | Add () | ||
cfe75a9 (-3266) | Matthias Krack | Check for getenforce command explicitly | ||
520bbb3 (-3267) | Matthias Krack | Specify path to FFTW explicitly | ||
268c0ac (-3268) | Matthias Krack | Ignore error from patch command with selinux | ||
c4c3010 (-3269) | Matthias Krack | Add compiler options for AVX512 | ||
b0284a2 (-3270) | Tiziano Müller | toolchain: do not error out on all LHS reallocs | ||
44fb5ab (-3271) | Tiziano Müller | start: fix compilation with Intel with compiler_options intrinsic | ||
4bbeda1 (-3272) | OK | correct: 3271 / 3271; 24min | Tiziano Müller | regtesting: always set the CP2K_DATA_DIR env variable |
bdc3ce7 (-3273) | OK | correct: 3271 / 3271; 24min | Tiziano Müller | conventions: disable integer division warning for cp2k.F |
173a7df (-3274) | Tiziano Müller | print compiler and compiler options with '-v/--version' | ||
1985206 (-3275) | Tiziano Müller | cp2k_info: add 2019 in the copyright | ||
d8e499f (-3276) | OK | correct: 3271 / 3271; 24min | Tiziano Müller | pre-commit: reduce Python 2 AST compatibility to build_utils |
8b6dfd3 (-3277) | Tiziano Müller | benchmarks: add release comparison script | ||
e0a41d8 (-3278) | Tiziano Müller | fm: override auto-ncol_block for ELPA redist | ||
5267fe0 (-3279) | Tiziano Müller | fm/redist: redist & cleanup ELPA case | ||
bb6386f (-3280) | Tiziano Müller | fm/elpa: write info about FM and redist if pre-check fails | ||
8e64f51 (-3281) | Tiziano Müller | fm: add write_info routines to get distribution info | ||
cfa49ca (-3282) | Tiziano Müller | fm: factor out redist info and print for later retrieval | ||
32e6c13 (-3283) | OK | correct: 3271 / 3271; 24min | Matthias Krack | Make sure that plumed is installed in lib and not lib64 |
8ec0f20 (-3284) | Matthias Krack | Make sure that cmake finds the right compilers | ||
350ef5d (-3285) | Frederick Stein | Libxc: Update link to list with functionals The old one didn't work anymore. | ||
dd2c195 (-3286) | Matthias Krack | Write also checksum file for plumed | ||
cd8a780 (-3287) | OK | correct: 3271 / 3271; 24min | rybkinjr | initialize variable |
2f48ea3 (-3288) | OK | correct: 3271 / 3271; 22min | abussy | Introduced libint_potential_type (to keep separated from hfx_potential_type) |
c72dc3f (-3289) | abussy | Added HFX regtests for identity potential | ||
57f80a6 (-3290) | Patrick Seewald | Adapt tensor infrastructure to libint refactoring | ||
c38db1d (-3291) | abussy | 1) Minor refactoring of libint 2- and 3-centers integrals 2) Fixed 4-center identity potential if HFX | ||
54b179d (-3292) | Matthias Krack | Try workaround for truncated line (cannot reproduce CI error locally) | ||
e40bddf (-3293) | Matthias Krack | Reduce line length | ||
1a46983 (-3294) | Matthias Krack | Sync input for CUTOFF and MULTIGRID_CUTOFF | ||
21e0c18 (-3295) | OK | correct: 3270 / 3270; 24min | Matthias Krack | Use libint 2.6.0 for PSI regtester |
53d1ec3 (-3296) | Matthias Krack | Print reference grid number | ||
40b00f5 (-3297) | shoshijak | benchmarks/QS: fix broken link and typos | ||
8241411 (-3298) | shoshijak | benchmarks/README: add "how to obtain results" | ||
65f3824 (-3299) | shoshijak | benchmarks/QS_DM_LS: add weak scaling results (Piz Daint, CSCS) | ||
64fba99 (-3300) | shoshijak | benchmarks/READMEs: revert to ascii characters | ||
7123b0e (-3301) | shoshijak | benchmarks/H2O-dft-ls: fix NREP and number of atoms | ||
7f65f3a (-3302) | shoshijak | benchmarks: rename H2O-dft-ls.smaller to H2O-dft-ls.NREP2 | ||
02b65af (-3303) | shoshijak | benchmarks: add Piz Daint results to RPA benchmarks | ||
6f4c060 (-3304) | shoshijak | benchmarks: add RPA benchmark with 128 atoms | ||
865a940 (-3305) | shoshijak | README: fix typo | ||
7a85a25 (-3306) | shoshijak | benchmarks: curate and document | ||
e8b61ce (-3307) | Frederick Stein | PW: Bugfix gauss_damp | ||
42f2b12 (-3308) | Frederick Stein | RPA: Introduce scaling factor | ||
4a2acb8 (-3309) | OK | correct: 3270 / 3270; 23min | Tiziano Müller | prettify: make sure we prefer the included fprettify over any other |
a698b45 (-3310) | OK | correct: 3270 / 3270; 24min | Patrick Seewald | RPA k points: fixes for 3-center integrals |
d11f433 (-3311) | Patrick Seewald | QS tensors: update in CP2K tensor infrastructure | ||
924dffb (-3312) | OK | correct: 3270 / 3270; 23min | Matthias Krack | Fix mapping bug for equivalent grids |
ff4aae0 (-3313) | Matthias Krack | Enable printout of grid info for non-local vdW grids | ||
1763b8f (-3314) | OK | correct: 3270 / 3270; 22min | Tiziano Müller | (re-)run updated prettify |
4575164 (-3315) | Tiziano Müller | pre-commit: exclude tools & submodules from multiple checks | ||
ebd9002 (-3316) | Tiziano Müller | prettify: factor out regex compilations | ||
c107dbd (-3317) | Tiziano Müller | prettify: run fprettify if file contains Fypp directives | ||
d74bfc0 (-3318) | Tiziano Müller | prettify: use StringIO instead TemporaryFile | ||
28c3246 (-3319) | Tiziano Müller | prettify: update to fprettify v0.3.5 | ||
e1a5952 (-3320) | Tiziano Müller | prettify: modernize and simplify the code | ||
e835aa6 (-3321) | Eisuke Kawashima | Unset executable flag [ci skip] | ||
f2b8ecd (-3322) | Tiziano Müller | pre-commit/analyze_src: only check src/, ignore inclusion guards with filelist | ||
836046e (-3323) | OK | correct: 3270 / 3270; 23min | Patrick Seewald | Libint interface update |
cb46e3b (-3324) | Matthias Krack | Fix unit conversion for non-local vdW cutoff | ||
8164ea4 (-3325) | OK | correct: 3270 / 3270; 23min | Juerg Hutter | Bug fix xTB geo_opt with Broyden mixing SCF (#631) |
04316ae (-3326) | OK | correct: 3269 / 3269; 22min | Ole Schütt | Toolchain: Add install_requirements.sh |
c265c9d (-3327) | OK | correct: 3269 / 3269; 26min | Alfio Lazzaro | Update DBCSR to v2.0.1 |
960a970 (-3328) | OK | correct: 3269 / 3269; 25min | Alfio Lazzaro | Update DBCSR to v2.0.0 |
f8b8e68 (-3329) | Tiziano Müller | INSTALL.md: remove desc for unused __HAS_NO_OMP_3 | ||
7b22d05 (-3330) | Tiziano Müller | drop __HAS_NO_MPI_MOD since we do not support F77 anymore | ||
c0d078b (-3331) | OK | correct: 3269 / 3269; 22min | Simon Pintarelli | remove PYTHON2 flag from SIRIUS cmake |
30a4618 (-3332) | cschran | adjust tolerance | ||
e10b2e7 (-3333) | OK | correct: 3269 / 3269; 22min | Matthias Krack | Update Intel arch files |
78cea8e (-3334) | cschran | HELIUM: Performance improvement for worm algorithm | ||
6888e07 (-3335) | OK | correct: 3269 / 3269; 23min | Matthias Krack | Make unit specification case insensitive (bug #618) |
a3001e5 (-3336) | OK | correct: 3269 / 3269; 22min | Tiziano Müller | toolchain/spfft: fix generated LDFLAGS for non-cuda build |
c5f1b0e (-3337) | Juerg Hutter | Use consistent LDA correlation functional with vdW-DFT (#613) | ||
027f7c7 (-3338) | OK | correct: 3269 / 3269; 23min | Hans Pabst | Modernized array_sort and covered one more special case (#610) |
5d08422 (-3339) | Hans Pabst | Fixed a number of typos (#609) | ||
022682c (-3340) | Juerg Hutter | Linres code: avoid dropping response density matrix blocks (#612) | ||
9e6d9c0 (-3341) | OK | correct: 3269 / 3269; 22min | Tiziano Müller | toolchain/fftw: set PKG_CONFIG_PATH/FFTW_ROOT properly and export them |
7766285 (-3342) | OK | correct: 3269 / 3269; 26min | Frederick Stein | Data: Add cc basis sets |
06e370e (-3343) | Patrick Seewald | DBCSR update | ||
1560e87 (-3344) | OK | correct: 3269 / 3269; 22min | abussy | XAS_TDP| Fix pbc-shortrange regtest to include proper physics (previously no long-range LDA_X) |
64a9971 (-3345) | abussy | XAS_TDP| 1) Adaptative memory management in the projection of the density (to never run out) 2) Added general rule for the derivative of the Legendre polynomials for high l | ||
689f374 (-3346) | abussy | XAS_TDP| Added EPS_FILTER parameters for DBCSR matrix multiplications | ||
dbebbfc (-3347) | OK | correct: 3269 / 3269; 22min | Ole Schütt | Docker: Update AiiDA test to pytest |
abbbcaa (-3348) | Ole Schütt | Docker: Update AiiDA test to Python3 | ||
03179a6 (-3349) | OK | correct: 3269 / 3269; 22min | Ole Schütt | Toolchain: Do not clear rpath of SpFFT library |
e6becc3 (-3350) | Frederick Stein | Improvement of KIND input section (#600) | ||
32af40a (-3351) | OK | correct: 3269 / 3269; 23min | Taillefumier Mathieu | SIRIUS: Update to version 6.4.1, add stress tensor, SpFFT, and more tests. |
ac3b4f3 (-3352) | OK | correct: 3269 / 3269; 23min | Ole Schütt | Docker: Fix scaling test |
9f36dfa (-3353) | Ole Schütt | Docker: Add DOCKER env variable, e.g. for 'sudo docker' | ||
ab4c7a9 (-3354) | OK | correct: 3269 / 3269; 22min | Ole Schütt | Adjust tolerance of SE/regtest-3-3/H2O-4.inp |
266be5e (-3355) | shoshijak | benchmarks, tests: link to dashboard, performance measurements | ||
34fb58d (-3356) | shoshijak | tests: Remove redundant and trivial READMEs | ||
5e9b32b (-3357) | shoshijak | Add src/README.md with a link to the code structure description | ||
590ef8e (-3358) | shoshijak | tests: Add and touch up READMEs | ||
9f0cb0d (-3359) | shoshijak | Add benchmarks/ folder, move benchmarks from tests/ | ||
3015ca0 (-3360) | shoshijak | benchmark/H2O-dft-ls: add a 1-node version of the benchmark | ||
42bea7c (-3361) | Hans Pabst | LIBXSMM 1.14 (#595) | ||
a515b01 (-3362) | OK | correct: 3269 / 3269; 23min | Ole Schütt | Dashboard: Remove defunct Swan testers |
024f053 (-3363) | OK | correct: 3269 / 3269; 23min | Ole Schütt | Dashboard: Remove opt5 testers |
3d1133d (-3364) | abussy | XAS_TDP| Changed external RI_XAS basis regtest from HF to LDA (such that libint compiled with maxl 4 runs) | ||
34e94c6 (-3365) | OK | correct: 3269 / 3269; 24min | Ole Schütt | Plumed: Add ISO_C_BINDING interface |
c7d4e6c (-3366) | Ole Schütt | Toolchain: Add Plumed2 | ||
dd13ebc (-3367) | OK | correct: 3268 / 3268; 23min | Juerg Hutter | Finite difference for Linres Kernels (#591) |
cfb5777 (-3368) | OK | correct: 3267 / 3267; 23min | rybkinjr | bug fix in RPA RSE |
47c55e3 (-3369) | OK | correct: 3267 / 3267; 22min | abussy | XAS_TDP| Performance refactoring of GGA kernel integration |
5009f88 (-3370) | abussy | XAS_TDP| Set regtests to ENERGY RUN_TYPE + made !$OMP CRITICAL named section compatible with intel compilers | ||
a957e65 (-3371) | OK | correct: 3267 / 3267; 23min | abussy | XAS_TDP| Added EPS_PGF_XAS keyword to define basis function radii independently from ground state calculation. |
cf644c8 (-3372) | abussy | XAS_TDP| Added ENERGY_RANGE keyword in diagonalization to only compute energies in a given window. Added SYEVR warning due to instability. | ||
e01c96e (-3373) | abussy | XAS_TDP| 1) Refactoring speed of light into common/physcon.F 2) Clean-up | ||
2eb5016 (-3374) | abussy | XAS_TDP| Updated documentation + regtests + general clean-up | ||
b5f1812 (-3375) | abussy | XAS_TDP| Enabled printing of PDOS and CUBES for LR-orbitals, also from a restart file | ||
f1cd4a3 (-3376) | abussy | XAS_TDP| Bug fixes | ||
f224986 (-3377) | abussy | XAS_TDP| Made ADMM compatible (no XC correction) | ||
9319f59 (-3378) | abussy | XAS_TDP| Added option of doing stendard DFT (i.e. without kernel) | ||
e2f7194 (-3379) | abussy | XAS_TDP| Added electronic quadrupole oscillator strengths | ||
d37ed58 (-3380) | abussy | XAS_TDP| Enabled GGA xc-functional level kernel | ||
d9fc7e3 (-3381) | abussy | XAS_TDP| Major performance related refacoring | ||
84554dc (-3382) | abussy | XAS_TDP| Added truncated Coulomb operator for exact exchange | ||
e9fe9b8 (-3383) | abussy | XAS_TDP| Minor changes in density projection | ||
fda0f31 (-3384) | abussy | XAS_TDP| Improved load balance in o3c Coulomb integrals | ||
f78f626 (-3385) | abussy | XAS_TDP| Generalized for open-shell UKS and ROKS | ||
ac40d9b (-3386) | abussy | XAS_TDP| Full TDDFT refactorization: stop using iterative sqrt and inverse for matrix | ||
af9eff1 (-3387) | abussy | XAS_TDP| Reorganized input keywords for clarity + enable all LDA LIBXC functionals | ||
e1f9221 (-3388) | abussy | XAS_TDP| SOC performance refactoring + SOC oscillator strengths | ||
f538d00 (-3389) | abussy | XAS_TDP| New N_EXCITED keyword to define how many excitation energies to compute/keep + some refactorization | ||
4cee207 (-3390) | abussy | XAS_TDP| Added SOC based on quasi-degenerate-perturbation-theory (QDPT) | ||
e6dc58b (-3391) | abussy | XAS_TDP| Full TDDFT reformulated as an Hermitian eigenvalue problem | ||
4a0be9a (-3392) | abussy | XAS_TDP| 1) Print spectral information in external file 2) Made all XAS_TDP eigenvalue problem matrices symmetric by using the Q projector | ||
55b1c80 (-3393) | abussy | XAS_TDP| Exchange and Coulomb kernels + singlet/triplet excitations | ||
f06e697 (-3394) | abussy | XAS_TDP|Added RI Coulomb kernel matrix + some refactorization | ||
fe95577 (-3395) | abussy | XAS_TDP|Added routines to solve the non-hermitian problem by full diagonalization + first step towards RI treatment of Coulomb and exchagne kernel | ||
e412bb3 (-3396) | abussy | XAS_TDP|Restricted to Tamm Dancoff with full diagonalization and dipole oscillator strength | ||
4b9df4b (-3397) | abussy | XAS_TDP| 1) Creation of XAS_TDP input section and related keywords 2) Donor state identification among (potentially localized) core MOs | ||
c67de69 (-3398) | OK | correct: 3256 / 3256; 24min | Matthias Krack | Move to Intel compiler version 19.0.4.243 |
b7e6611 (-3399) | OK | correct: 3256 / 3256; 22min | Tiziano Müller | docker: leverage Git to run formatting checks only on changed files |
7c29629 (-3400) | Tiziano Müller | pre-commit-config: add doxify config | ||
00994b2 (-3401) | Tiziano Müller | doxify: cleanup scripts | ||
4c5ad5b (-3402) | Tiziano Müller | add make target and pre-commit hook to regenerate data files | ||
25c99fb (-3403) | Tiziano Müller | conventions&pre-commit: implement and use suppressions for analyze_src | ||
f43ba16 (-3404) | Tiziano Müller | tools/conventions: exclude git submodules in analyze_src | ||
0c20774 (-3405) | OK | correct: 3256 / 3256; 22min | Tiziano Müller | input: fix off-by-one mistake |
5eeec4c (-3406) | Tiziano Müller | input_parsing: generate meaningful error message when parsing reals | ||
68cf35c (-3407) | Juerg Hutter | Calculate molecular electric moments (#569) | ||
2ce936a (-3408) | OK | correct: 3255 / 3255; 23min | Ole Schütt | Refactor array_sort.fypp |
a55d878 (-3409) | OK | correct: 3255 / 3255; 21min | Frederick Stein | Tests: Fix threshold QS/regtest-mp2-stress/H2O-stress_an.inp |
54f07ad (-3410) | Frederick Stein | Tests: Fix thresholds MP2/RPA | ||
dcce26e (-3411) | FAILED | correct: 3254 / 3255; wrong: 1; 22min | Frederick Stein | Tests: Fix threshold, Accelerate double hybrids |
b5dc086 (-3412) | Frederick Stein | Tests: Reduce execution time of MP2/RPA/GW regtests further | ||
0834267 (-3413) | Frederick Stein | tests: Reduce runtime QS/regtest-mp2-grad/O2_dyn_mme.inp | ||
79ad582 (-3414) | Frederick Stein | Tests: Increases tolerances of some regtests | ||
1cc631c (-3415) | Frederick Stein | Tests: Accelerate regtests MP2/RPA/GW | ||
8deed12 (-3416) | Frederick Stein | Fix typo | ||
8eb0e18 (-3417) | Frederick Stein | Make pretty | ||
455467d (-3418) | Frederick Stein | WFC: Fix false col_global sum bug for SVD After calculating the 2c integrals, we perform an eigenvalue decomposition in parallel in groups. Due to numerical issues, there will be a different number between the different subgroups of positive eigenvalues leading to bugs in the MP2 and RPA code. | ||
929405a (-3419) | Frederick Stein | WFC: Simplify and refactor mp2_ri_2c | ||
0402808 (-3420) | Frederick Stein | WFC: Split mp2_integrals.F | ||
f66fdbb (-3421) | Frederick Stein | MP2: Split and Refactor mp2_gpw.F, add lr potential | ||
6bbc344 (-3422) | Frederick Stein | WFC: Move preparation for GPW to integration routines and reorder routines. | ||
293be8a (-3423) | Frederick Stein | RPA: Move regtests for kpoints to cubic scaling (like with GW) | ||
1814088 (-3424) | Frederick Stein | WFC: Coulomb metric as default for RI_METRIC without IM_TIME, Cleanup | ||
229a9cc (-3425) | Frederick Stein | WFC: Bugfix MME | ||
106ce9c (-3426) | Frederick Stein | WFC: Split Test directory regtest-wfc-lr | ||
804d45a (-3427) | Frederick Stein | WFC: Change interface in mp2_eri.F | ||
7290c43 (-3428) | Frederick Stein | WFC: Add MME integrals for longrange | ||
c36efa6 (-3429) | Frederick Stein | MP2/RPA: Add longrange potential | ||
1b19bdf (-3430) | Frederick Stein | Tests: Remove regtest-ri-rpa/RI_RPA_H2O_im_time_minimax | ||
0a87912 (-3431) | Frederick Stein | MP2/RPA: Added SVD as alternative for Cholesky | ||
5566d17 (-3432) | OK | correct: 3235 / 3235; 22min | Ole Schütt | Create package pw_env |
cf24814 (-3433) | OK | correct: 3235 / 3235; 24min | Ronald Cohen | Update input_cp2k_dft.F |
74ef05b (-3434) | OK | correct: 3235 / 3235; 23min | Juerg Hutter | vdW-DF functionals data files (#559) |
70544ca (-3435) | Juerg Hutter | Refactoring of molecular states, spin polarization for molecular dipoles (#558) | ||
2cd413e (-3436) | Patrick Seewald | Cubic scaling RPA: group sizes no longer needed in input (#553) | ||
6d0e192 (-3437) | OK | correct: 3242 / 3242; 22min | Matthias Krack | Update reference value |
509d6eb (-3438) | Matthias Krack | Stabilize SE h2o_vib test numerically | ||
43f50e2 (-3439) | FAILED | correct: 3241 / 3242; wrong: 1; 23min | cschran | HELIUM: Fix copyright banner |
e0f35b5 (-3440) | cschran | HELIUM: Fix unused dummy arguments | ||
f88c4c6 (-3441) | cschran | HELIUM: Fix conversion error | ||
67dafef (-3442) | cschran | HELIUM: Correct worm regtests | ||
37f251d (-3443) | cschran | HELIUM: Restore old init to conserve Ceperly regtests | ||
3ffad99 (-3444) | cschran | HELIUM: Correct energy/force and plength average | ||
a7b22e4 (-3445) | cschran | HELIUM: Correct acceptance ratio | ||
675757b (-3446) | cschran | HELIUM: Print correct MC statistics | ||
b5dbac1 (-3447) | cschran | HELIUM: Remove total action routines from testing | ||
1b6d4c9 (-3448) | cschran | HELIUM: Clean up included old parts of code | ||
01ee180 (-3449) | cschran | HELIUM: Clean up included old parts of code | ||
84e78a3 (-3450) | cschran | HELIUM: Add Felix Uhl [fuhl] credit | ||
1cbdb02 (-3451) | cschran | HELIUM: Add keywords for worm move control | ||
e7023df (-3452) | cschran | HELIUM: Forward in memory path construct | ||
4dc9290 (-3453) | cschran | HELIUM: pretty | ||
d22b847 (-3454) | cschran | HELIUM: helium_update_coord_system public | ||
0c9187e (-3455) | cschran | HELIUM: Fix droplet radius for solute-He | ||
f9e06c9 (-3456) | cschran | HELIUM: Canonical worm [fuhl] and cleanup+improv [cschran] | ||
beaa17b (-3457) | Ole Schütt | Prettify | ||
b97225a (-3458) | Ole Schütt | Docker: Use git reset instead of checkout | ||
c27c7b5 (-3459) | Ole Schütt | Adjust tolerance of CH-hfx-md.inp | ||
e35496b (-3460) | FAILED | correct: 3241 / 3242; wrong: 1; 19min | Juerg Hutter | Add more regtests for polarizability debug (#552) |
f34d7e4 (-3461) | Juerg Hutter | Vib analysis non-distributed | ||
834f4c2 (-3462) | Juerg Hutter | vdW-DF type functionals: renaming, update of LDA functionals, some new regtests (suggestion by Per Hyldgaard) | ||
7863fcd (-3463) | FAILED | correct: 3234 / 3235; wrong: 1; 16min | Juerg Hutter | Debug using finite field differences for dipole and polarizability. … (#549) |
c5227fa (-3464) | OK | correct: 3230 / 3230; 18min | Juerg Hutter | Local energy/stress fields (partial implementation) (#548) |
92a3810 (-3465) | OK | correct: 3230 / 3230; 16min | Ole Schütt | Docker: Fix AiiDA test |
6900201 (-3466) | OK | correct: 3230 / 3230; 22min | Juerg Hutter | Local energy code, local stress not yet working (#543) |
9891594 (-3467) | OK | correct: 3228 / 3228; 16min | Tiziano Müller | prettify: do not reformat stmts used as procedures |
033e76a (-3468) | Tiziano Müller | prettify: cleanup the regex to make them maintainable | ||
063b12d (-3469) | Tiziano Müller | pre-commit: use the Black formatter for Python code | ||
e6a703c (-3470) | OK | correct: 3228 / 3228; 16min | Tiziano Müller | pre-commit: call analyze_src on relevant files |
3a19a99 (-3471) | Tiziano Müller | tools/conventions: simplify args for analyze_src | ||
d48d7ed (-3472) | Tiziano Müller | tools/conventions: remove leftover suppressions from cp2k_shell refactoring | ||
0998941 (-3473) | Tiziano Müller | test_conventions: set useful bash safety options and be verbose about it | ||
ec9fa5d (-3474) | Tiziano Müller | tools/conventions: make all scripts py3 compatible | ||
834273b (-3475) | OK | correct: 3228 / 3228; 16min | cschran | PINT: regtest cleanup |
6967d0f (-3476) | cschran | PINT: Add striding regtest | ||
77d3599 (-3477) | cschran | PINT: Improve description of coupling | ||
0b72603 (-3478) | cschran | PINT: Added direct coupling of solvent to fewer solute beads | ||
d83ef15 (-3479) | cschran | PINT: Pretty imag. time striding + comments | ||
2e6ac99 (-3480) | cschran | PINT: Multiple-time striding in imaginary time to couple PIMD solute to fewer PIMC solvent beads | ||
ae9949d (-3481) | OK | correct: 3219 / 3227; new: 8; 23min | Tiziano Müller | Makefile: write git-ref file to track git revision |
86c1134 (-3482) | Tiziano Müller | tools: make get_revision_number parse git revision standalone | ||
4c7b1a4 (-3483) | OK | correct: 3227 / 3227; 17min | cschran | Pretty |
4b0fe39 (-3484) | cschran | Prevent calculation of HeHe for only one helium | ||
98a0cf8 (-3485) | cschran | PINT: corrected helium RDFs | ||
87d91fc (-3486) | OK | correct: 3227 / 3227; 16min | Ole Schütt | Remove support for compilers without preprocessor |
6c36c51 (-3487) | Ole Schütt | Remove stale arch files | ||
32f68ef (-3488) | OK | correct: 3227 / 3227; 22min | Joost VandeVondele | Benchmark: STMV for xTB using LS (#534) |
9f58d81 (-3489) | OK | correct: 3227 / 3227; 22min | rybkinjr | typo and OMP bug |
a4791e5 (-3490) | OK | correct: 3227 / 3227; 22min | Tiziano Müller | preprocessor: remove superfluous CPASSERT shadowing informative messages |
bf104a6 (-3491) | OK | correct: 3227 / 3227; 22min | Juerg Hutter | Replace d3_cnumber_bcast by optimised dcnum_distribution (#530) |
4bb88ab (-3492) | Ole Schütt | Dashboard: Fix issue fetching and empty recent list | ||
0fe67d9 (-3493) | Ole Schütt | Refactor dict.F into hash_map.fypp | ||
ffcdaa6 (-3494) | OK | correct: 3227 / 3227; 16min | Tiziano Müller | manual: document how to specify units and how they behave |
3d37343 (-3495) | Tiziano Müller | manual/cp2k_input.xsl: replace deprecated <big> tags | ||
657966d (-3496) | Tiziano Müller | tools/manual: make SAXON path overrideable | ||
2fba3c9 (-3497) | Tiziano Müller | drop --html-manual option | ||
426263c (-3498) | OK | correct: 3227 / 3227; 21min | Alfio Lazzaro | String declaration before public definition to make CCE happy |
f82b7a7 (-3499) | OK | correct: 3227 / 3227; 22min | rybkinjr | copyright banner has been risen high |
1794785 (-3500) | rybkinjr | omp conventions | ||
da748e8 (-3501) | rybkinjr | debug OMP | ||
f36d5f4 (-3502) | rybkinjr | added the actual file | ||
1e6dd03 (-3503) | rybkinjr | singles correction (RSE) to RPA | ||
afd7d03 (-3504) | OK | correct: 3225 / 3225; 17min | Juerg Hutter | Interface to GRRM14 code (#522) |
1168b53 (-3505) | Alfio Lazzaro | Remove variables used before they are deefined (CCE diagnostic) | ||
7153351 (-3506) | cschran | Pint: Fixed position init for centroid constraints + adjusted regtest values | ||
5ffd82a (-3507) | FAILED | correct: 3221 / 3223; wrong: 2; 15min | Ole Schütt | Docker: Make scaling test less noisy and reduce threshold to 15% |
ff7806a (-3508) | Ole Schütt | Remove JSON-Fortran | ||
5955911 (-3509) | Ole Schütt | Remove unused atom_read_upf_json | ||
3d57b3a (-3510) | Ole Schütt | Prettify sirius_interface.F | ||
619b22f (-3511) | cschran | Pint: conserve nose regtests | ||
bbc5c09 (-3512) | cschran | Pint: pretty | ||
b70f537 (-3513) | cschran | Pint: Fix memory leak for centroid constraints | ||
7f3c9bc (-3514) | cschran | Pint: Fix run without constraints | ||
c83fa4e (-3515) | cschran | Added centroid constraints for PINT runs | ||
ac91bc3 (-3516) | OK | correct: 3213 / 3221; new: 8; 22min | Ole Schütt | Docker: Make test_ase.sh, test_i-pi.sh, and test_aiida.sh less noisy |
c1518d5 (-3517) | Ole Schütt | Shell: Fix crash on exit | ||
287683d (-3518) | Ole Schütt | Docker: Check for unraisable exception in test_ase.sh | ||
fcf555a (-3519) | OK | correct: 3213 / 3221; new: 8; 23min | Ole Schütt | Shell: Fix conventions |
8228f8c (-3520) | Ole Schütt | Shell: Add RUN command | ||
929ccb9 (-3521) | Ole Schütt | Shell: Complete refactoring | ||
1408a2b (-3522) | Ole Schütt | Machine: Remove m_getarg and m_iargc | ||
663bb56 (-3523) | Ole Schütt | Shell: Merge cp2k_shell into cp2k binary | ||
03ed4d2 (-3524) | Ole Schütt | Workaround for false gfortran warning | ||
2825855 (-3525) | Patrick Seewald | update DBCSR to v2.0.0-rc3 | ||
bd7f48b (-3526) | Patrick Seewald | Cubic RPA: more timing info | ||
b1b7780 (-3527) | Patrick Seewald | Cubic RPA: simplify implementation of memory cut | ||
2810e19 (-3528) | OK | correct: 3221 / 3221; 15min | Ole Schütt | Adjust tolerance of H2O_tddfpt-t-1.inp and NO_tddfpt-t-1.inp |
19753a0 (-3529) | OK | correct: 3221 / 3221; 16min | Patrick Seewald | toolchain: updating libint to v2.6.0 (#502) |
60fec48 (-3530) | OK | correct: 3221 / 3221; 15min | Tiziano Müller | toolchain: ensure pkg name consistency in blas & libint |
f4b239e (-3531) | OK | correct: 3221 / 3221; 15min | Juerg Hutter | Atom PP code: NLCC options added (#507) |
95014e7 (-3532) | OK | correct: 3220 / 3220; 15min | Ole Schütt | Manual: Removing null chars from XML before running saxon |
1ffd615 (-3533) | Ole Schütt | Docker: Returning to rsync --checksum | ||
e4cf6be (-3534) | OK | correct: 3220 / 3220; 16min | Ole Schütt | Dashboard: Add spam protection |
a20a5e0 (-3535) | Ole Schütt | Dashboard: Add protection against huge reports | ||
4d81104 (-3536) | OK | correct: 3220 / 3220; 16min | Matthias Krack | Move to libint 2.5.0 |
dbc49d1 (-3537) | Matthias Krack | Move to ELPA 2019.05.001 | ||
918ccc2 (-3538) | Matthias Krack | Move to ELPA 2019.05.001 | ||
45296f5 (-3539) | Matthias Krack | Move to ELPA 2019.05.001 | ||
8331962 (-3540) | Matthias Krack | Move to ELPA 2019.05.001 | ||
94ab488 (-3541) | Tiziano Müller | toolchain: bump ELPA to 2019.05.001 | ||
a2026b7 (-3542) | Tiziano Müller | fm: switch to new ELPA API | ||
b31d93d (-3543) | Tiziano Müller | toolchain: bump SIRIUS to 6.3.0 | ||
5108e99 (-3544) | Tiziano Müller | tests/SIRIUS: NGRIDK was renamed AGAIN, now to K_GRID | ||
2f24ee6 (-3545) | Tiziano Müller | tests/SIRIUS: forces are not supported together with SO coupling | ||
589af2b (-3546) | Tiziano Müller | sirius_interface: prettify the rest of the file | ||
c82ac82 (-3547) | Tiziano Müller | sirius_interface: respect whether force calculation is requested | ||
d8041bb (-3548) | Tiziano Müller | force_env_calc_energy_force: fix typo in documentation | ||
31606e2 (-3549) | Tiziano Müller | toolchain: bump CMake to 3.15.1 | ||
235a516 (-3550) | Tiziano Müller | toolchain: bump OpenBLAS to 0.3.6, disable AVX512 | ||
cfeaaad (-3551) | OK | correct: 3220 / 3220; 15min | Hans Pabst | Set xflag for Python/Shell scripts w/ shebang, removed trailing wspace/tabs and 'tools/mic' (#499) |
004f0d6 (-3552) | OK | correct: 3220 / 3220; 16min | Rustam Z. Khaliullin | Adjust tolerance in QS/regtest-rel/h2o-1.inp |
38a7112 (-3553) | OK | correct: 3220 / 3220; 15min | Rustam Z. Khaliullin | Fix the problem of interdependent optional arguments in construct_domain_preconditioner |
8a9ee68 (-3554) | OK | correct: 3220 / 3220; 15min | Matthias Krack | Use PLUMED 2.5.2 for regtests |
7f64bd0 (-3555) | Matthias Krack | Use PLUMED 2.5.2 for regtests | ||
c8d8aeb (-3556) | OK | correct: 3220 / 3220; 15min | Ole Schütt | Adjust tolerance of CH3-BP-NO_CORR_GAPW.inp and OF_gapw_all_lsd_LB.inp |
0e3390d (-3557) | OK | correct: 3220 / 3220; 15min | Ole Schütt | Adjust tolerance of CH3-BP-NO_CORR_GAPW.inp |
6fc0225 (-3558) | abussy | Added regtests for ADMM without DFT correction | ||
ecb3bba (-3559) | abussy | Enabled GAPW together with ADMM withouht DFT exchange correction | ||
93c0d98 (-3560) | OK | correct: 3218 / 3218; 16min | Patrick Seewald | eri_mme: forgot to register new tests in TEST_FILES (#492) |
94bf1de (-3561) | Ole Schütt | Dashboard: Ignore redundant plot points | ||
44e896e (-3562) | OK | correct: 3216 / 3216; 16min | Robert Schade | dashboard: added entry for fft-fpga emulation on Noctua of PC2. |
ff541f3 (-3563) | OK | correct: 3216 / 3216; 16min | Patrick Seewald | qs_3c_tensors: avoid qs_env dependency for distribution routines (#489) |
8139c36 (-3564) | OK | correct: 3216 / 3216; 16min | Patrick Seewald | hfx: some refactoring of integrate_four_center (#488) |
4adbcf0 (-3565) | OK | correct: 3216 / 3216; 15min | Ole Schütt | Docker: Fix install_aiida.sh |
5571166 (-3566) | Ole Schütt | Docker: Switch to default rsync algorithm | ||
652aa37 (-3567) | Ole Schütt | Docker: Slim down install_basics.sh | ||
7345477 (-3568) | OK | correct: 3216 / 3216; 15min | Patrick Seewald | qs_3c_tensors: moving types to a separate module (#485) |
4f740b7 (-3569) | OK | correct: 3216 / 3216; 17min | Ole Schütt | NEGF: Touch up docu |
2536313 (-3570) | Sergey Chulkov | Fix minimal arch-file regression tests | ||
c94a8d0 (-3571) | Patrick Seewald | qs_3c_tensors: refactoring in terms of 2-center procedures. (#483) | ||
b9f3b17 (-3572) | Tiziano Müller | convert clear io-related IFs from "mepos == 0" to "ionode" | ||
8b7ed92 (-3573) | Tiziano Müller | replace "mepos == source" by already present "ionode" | ||
4ed4baa (-3574) | OK | correct: 3216 / 3216; 17min | Ole Schütt | NEGF: Fix false alert in GCC<=6 |
c638a72 (-3575) | Arjun | Fpga interface for pw fft computations (#410) | ||
6ca418c (-3576) | OK | correct: 3216 / 3216; 17min | Patrick Seewald | more accurate default SUM_PRECISION for eri_mme method (#479) |
7cf7f3f (-3577) | Patrick Seewald | qs_3c_tensors: fix hardcoded basis sets (#478) | ||
dba3465 (-3578) | OK | correct: 3216 / 3216; 15min | Matthias Krack | Move to libxsmm 1.13 |
380f6e0 (-3579) | Hans Pabst | LIBXSMM 1.13 (#475) | ||
7e3d480 (-3580) | OK | correct: 3216 / 3216; 16min | Juerg Hutter | Remove CPASSERT (#474) |
d1f014f (-3581) | OK | correct: 3216 / 3216; 16min | Sergey Chulkov | Set up a NEGF calculation using a single force environment |
9bfbf9c (-3582) | Matthias Krack | Move Intel regtester to libint 2.5.0 | ||
a55c4e4 (-3583) | OK | correct: 3214 / 3214; 15min | Ole Schütt | Dashboard: Skip plot if no visible curve exists |
91d2391 (-3584) | OK | correct: 3214 / 3214; 15min | Matthias Krack | Update GNU arch files (libint 2.5.0) |
f0ceb76 (-3585) | Matthias Krack | Print CPUID if available | ||
1325aee (-3586) | Hans Pabst | Complement PR #425 and fix to CPUID-select ELPA-kernel | ||
74c8e9e (-3587) | Patrick Seewald | qs_3c_tensors module (#463) | ||
5c2ec8b (-3588) | Ole Schütt | Toolchain: Download all non-Github dependency from cp2k.org | ||
3e58b4d (-3589) | shoshijak | toolchain: add option to compile DBCSR for NVIDIA's V100 | ||
31b514a (-3590) | shoshijak | INSTALL.md: Fix typos | ||
420493e (-3591) | Alfio Lazzaro | Update DBCSR to v2.0.0.rc2 | ||
2bb12e7 (-3592) | Alfio Lazzaro | Bump DBCSR to v2.0.0-rc1 | ||
ecc24e6 (-3593) | Alfio Lazzaro | Remove CXXOMPFLAGS from toolchain | ||
e968d0d (-3594) | Alfio Lazzaro | Remove CXXOMPFLAGS from arch files | ||
82bf4f3 (-3595) | Alfio Lazzaro | Update DBCSR | ||
88b0a72 (-3596) | Alfio Lazzaro | Update DBCSR | ||
63d15d1 (-3597) | Alfio Lazzaro | Update DBCSR | ||
b8ecf7c (-3598) | Alfio Lazzaro | Restore cluster distribution sizes | ||
b34fab7 (-3599) | Alfio Lazzaro | Fix dbcsr acc calls | ||
a2ccf2d (-3600) | Alfio Lazzaro | pretty | ||
41bc6f9 (-3601) | Alfio Lazzaro | Update DBCSR | ||
f160f63 (-3602) | Alfio Lazzaro | Add timers | ||
5076444 (-3603) | Ilia Sivkov | finished changin cp2k for dbcsr 2.0 | ||
d368b92 (-3604) | Ilia Sivkov | porting dbcsr to cp2k | ||
bc5e252 (-3605) | OK | correct: 3214 / 3214; 16min | Ole Schütt | Dashboard: Add cuda-pascal test |
0c96e86 (-3606) | Ole Schütt | Docker: Add cuda+mkl test | ||
6910729 (-3607) | Ole Schütt | Adjust tolerance of water-in-helium-lastforce.inp | ||
1fa8a76 (-3608) | Ole Schütt | toolchain: Start adding cuda to install_elpa.sh - does not work yet | ||
2f067d5 (-3609) | Ole Schütt | toolchain: Fix install_sirius.sh for cuda | ||
10b2bb3 (-3610) | Ole Schütt | TEST_DIR: Make SIRIUS/regtest-1 depend only on sirius flag | ||
2de6099 (-3611) | OK | correct: 3214 / 3214; 15min | Hans Pabst | Mark unused variable (print_warn). Fixed a few typos. (#460) |
c4db956 (-3612) | OK | correct: 3214 / 3214; 15min | Ole Schütt | Adjust tolerance of CH-hfx-md-2.inp |
311a1e6 (-3613) | Ole Schütt | do_regtest: Increase default job_max_time to 400 seconds | ||
ea35456 (-3614) | OK | correct: 3214 / 3214; 15min | Frederick Stein | RPA: Split rpa_im_time.F |
67af1f7 (-3615) | Frederick Stein | RPA/GW: Push variables of GW to GW | ||
b51afb5 (-3616) | Frederick Stein | RPA: Remove ALLOCATABLE where not explicitly necessary | ||
3b2908d (-3617) | Frederick Stein | Remove keyword IM_TIME%GW | ||
63907af (-3618) | Frederick Stein | RPA: Refactor contraction with metric | ||
cf54a08 (-3619) | Frederick Stein | MP2: Remove mp2_method_laplace | ||
ba69ebb (-3620) | Frederick Stein | Make pretty | ||
bf35407 (-3621) | Frederick Stein | MP2: Rename modules | ||
7bf94bb (-3622) | Frederick Stein | GW: Refactor rpa_gw.F | ||
e7e9d64 (-3623) | Frederick Stein | RPA: Refactor and split rpa_ri_gpw | ||
70af1d9 (-3624) | Frederick Stein | RPA: Simplify create_integ_mat | ||
8861500 (-3625) | Frederick Stein | MP2: Add intents in mp2_laplace | ||
3c88194 (-3626) | Frederick Stein | Add further restrictions on SOS-MP2 | ||
f8e055b (-3627) | Frederick Stein | MP2: Use same input constants for RI metric like for potentials | ||
554b7db (-3628) | Frederick Stein | MP2: Refactor potential calculation GPW | ||
3659329 (-3629) | Frederick Stein | MP2: Split mp2_ri_gpw | ||
914cbfd (-3630) | Frederick Stein | MP2: Refactor mp2_direct_method and mp2_ri_libint | ||
a969a9f (-3631) | Frederick Stein | MP2: Remove Debug code in mp2_direct_method.F and mp2_ri_libint.F | ||
e2f8944 (-3632) | Frederick Stein | MP2: Simplify mp2_direct_method.F | ||
4ebedc8 (-3633) | Frederick Stein | conventions: Remove convention suppression almo_scf_optimizer.F | ||
d9bda6f (-3634) | Ole Schütt | Docker: Remove install_ubuntu_toolchain.sh | ||
7096dbb (-3635) | Ole Schütt | Toolchain: Add Dockerfile.ubuntu_nompi | ||
5fb01bd (-3636) | OK | correct: 3214 / 3214; 15min | abussy | Increase length of 'reference' array in xc_write (#451) |
d30ada6 (-3637) | OK | correct: 3214 / 3214; 15min | Ole Schütt | Docker: Fix AiiDA test |
cc9b192 (-3638) | OK | correct: 3214 / 3214; 15min | Xin Wu | xTB: Change maximum charge limits of C and Si to the highest oxidation states (#453) |
6251433 (-3639) | Ondrej Marsalek | Move toolchain to OpenMPI 4.0.1 | ||
2136db7 (-3640) | Ole Schütt | Dashboard: Add openmpi-psmp tester | ||
e6d5d80 (-3641) | Ole Schütt | do_regtest: Reduce default job_max_time to 5 minutes | ||
25db5e7 (-3642) | Ole Schütt | Docker: Make OpenMPI happy | ||
069824f (-3643) | OK | correct: 3214 / 3214; 15min | Juerg Hutter | Add LRI to linres kernel (#452) |
46974f6 (-3644) | OK | correct: 3213 / 3213; 18min | Ole Schütt | Dashboard: Fix send_notification |
984dcfd (-3645) | OK | correct: 3213 / 3213; 18min | marcella | ET coupling projection scheme: modified output (#449) |
fe1e80c (-3646) | OK | correct: 3213 / 3213; 15min | Ole Schütt | Toolchain: Add MPI_MODE build-arg to Dockerfile |
52fb283 (-3647) | OK | correct: 3213 / 3213; 15min | Hans Pabst | Fixed README for auto-tuned libgrid (__HAVE_LIBGRID -> __HAS_LIBGRID). Fixed some typos. |
2c11076 (-3648) | Ondrej Marsalek | Fix ScaLAPACK settings for MPICH & MKL (#428) | ||
30e4d8f (-3649) | OK | correct: 3213 / 3213; 20min | Juerg Hutter | Linres: refactoring, xTB kernel, local dipole, regtests (#440) |
1db5302 (-3650) | Hans Pabst | The diag routine is apparently called for 1x1 matrices. | ||
92e01a7 (-3651) | Hans Pabst | Fixed a_max expression (diag routine). Alternative formulation of jrotate (conceptionally without local copy of one of the input vectors). | ||
5a5c2c7 (-3652) | Hans Pabst | Fixed and further refined diag routine and slightly reformulated jrotate routine. | ||
e3a91ad (-3653) | Hans Pabst | Optimized mathlib/diag routine by factoring out redundant memory ops. Reordered conditions by probability of branch. Avoided temporary arrays (warnings). | ||
b2e8945 (-3654) | Frederick Stein | Libxc: Print warning only once | ||
a13f0ff (-3655) | Frederick Stein | Libxc: Fix warning _under_development_, remove measuring time | ||
0301b46 (-3656) | Frederick Stein | Libxc: Use XC_FLAGS_DEVELOPMENT instead of XC_FLAGS_STABLE | ||
6a13577 (-3657) | OK | correct: 3210 / 3210; 15min | Alfio Lazzaro | Fix tol for CCE test, Fist tests |
643732a (-3658) | Ole Schütt | Dashboard: Drop GCC 4.8 | ||
6e7ae1b (-3659) | OK | correct: 3210 / 3210; 15min | Ole Schütt | Adjust tolerance of OF_gapw_all_lsd_LB.inp |
c6d1694 (-3660) | FAILED | correct: 3209 / 3210; wrong: 1; 16min | Hans Pabst | Avoid temporary array (#434) |
ffc396b (-3661) | FAILED | correct: 3209 / 3210; wrong: 1; 15min | Ole Schütt | Docker: Switch Ubuntu toolchain to libint2 |
d9628aa (-3662) | Ole Schütt | Toolchain: Add --libint-lmax option | ||
e2470cd (-3663) | FAILED | correct: 3209 / 3210; wrong: 1; 20min | Hans Pabst | Renamed plan.md to README.md (#431) |
003f090 (-3664) | FAILED | correct: 3209 / 3210; wrong: 1; 19min | Hans Pabst | Improve CPUID hint for cases where CFLAGS are not in sync with FCFLAGS (#425) |
2179228 (-3665) | FAILED | correct: 3209 / 3210; wrong: 1; 16min | Hans Pabst | Script for planning MPI/OMP-hybrid execution |
477c818 (-3666) | Ole Schütt | Input description change (Jinggang Lan) | ||
2538089 (-3667) | Ole Schütt | Input description change (Leopold Talirz) | ||
3cdef0c (-3668) | Ole Schütt | SIRIUS: Input description change (Mathieu Taillefumier) | ||
dc72db3 (-3669) | Ole Schütt | Input description change | ||
c023948 (-3670) | FAILED | Docker run had non-zero exit status. | Juerg Hutter | xTB print Hartree potential and Efield (#426) |
8865f63 (-3671) | Hans Pabst | Enable ELPA by default if compiled into CP2K (#322) | ||
12e3e03 (-3672) | Juerg Hutter | Atom Label (#424) | ||
c806b4b (-3673) | OK | correct: 3209 / 3209; 16min | Dr. Mathieu Taillefumier | Initial version of the autotools arch generation |
20ad1a1 (-3674) | OK | correct: 3209 / 3209; 16min | Patrick Seewald | update libint -> libint2 (#300) |
ec01bc2 (-3675) | Juerg Hutter | gCP potentials and Short range bond correction for vdW D3 method (general formula) (#417) | ||
d22e34f (-3676) | rybkinjr | debug embed | ||
61ac7f4 (-3677) | rybkinjr | debug | ||
d68c46e (-3678) | rybkinjr | debug embedding | ||
f9d252f (-3679) | Marcella Iannuzzi | call cp_gemm instead of cp_fm_gemm | ||
c8ce3d0 (-3680) | Marcella Iannuzzi | make pretty | ||
18b7828 (-3681) | Marcella Iannuzzi | unused variables in serial version | ||
29d30b5 (-3682) | Marcella Iannuzzi | typo | ||
35c3352 (-3683) | Marcella Iannuzzi | scalapack interface for qr factorisation | ||
b13bbbb (-3684) | Marcella Iannuzzi | unused variables | ||
d219012 (-3685) | Marcella Iannuzzi | unused variables if serial | ||
a7e4ec8 (-3686) | Marcella Iannuzzi | make pretty | ||
3989f82 (-3687) | Marcella Iannuzzi | scdm localisation | ||
e9e5f7d (-3688) | Marcella Iannuzzi | fix problem with ELF print key | ||
2bb65b2 (-3689) | FAILED | Docker run had non-zero exit status. | Juerg Hutter | Adjust tolerance (#415) |
d0d6bfb (-3690) | OK | correct: 3209 / 3209; 22min | Juerg Hutter | CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) |
5e37bfe (-3691) | OK | correct: 3209 / 3209; 21min | rybkinjr | debug embedding with resp |
4519a8a (-3692) | OK | correct: 3209 / 3209; 20min | rybkinjr | debug |
c8cd407 (-3693) | rybkinjr | conventions | ||
ebb76c6 (-3694) | rybkinjr | conventions | ||
bad88e0 (-3695) | rybkinjr | debug pull request | ||
0518633 (-3696) | rybkinjr | potential guesses in embedding | ||
e7ec290 (-3697) | OK | correct: 3209 / 3209; 16min | Juerg Hutter | FM library: bug in leading dimension (#408) |
56a682c (-3698) | OK | correct: 3201 / 3209; new: 8; 23min | Tiziano Müller | Makefile: fix archive ext again |
b3d3c6e (-3699) | Tiziano Müller | start/python: initial commit of Python-bindings | ||
c6f2841 (-3700) | Tiziano Müller | libcp2k: use BLOCK stmts instead of GOTO | ||
ae870c9 (-3701) | OK | correct: 3209 / 3209; 15min | Juerg Hutter | xTB regtests refactored (#406) |
b85e39d (-3702) | OK | correct: 3209 / 3209; 16min | Ole Schütt | Fix deallocate_lebedev_grids |
1aa8dc6 (-3703) | Matthias Krack | Update PSI regression tester | ||
d0064d5 (-3704) | Matthias Krack | Update intel arch files | ||
115cc52 (-3705) | Matthias Krack | Update minimal intel arch files | ||
ca8f540 (-3706) | OK | correct: 3209 / 3209; 18min | Matthias Krack | Resolve orphaned feature |
8988f26 (-3707) | Matthias Krack | Update for new Merlin cluster | ||
c80160e (-3708) | OK | correct: 3206 / 3206; 16min | Juerg Hutter | xTB CN forces refactoring |
b80730d (-3709) | Juerg Hutter | Bug fix for coordination number dependent forces | ||
7b80326 (-3710) | Juerg Hutter | Update print logic | ||
dc50950 (-3711) | Juerg Hutter | Make xTB input more flexible with atom symbol, refactoring | ||
2214abe (-3712) | OK | correct: 3206 / 3206; 18min | Ole Schütt | Dashboard: Fix label matching of github issues |
99abfcb (-3713) | OK | correct: 3206 / 3206; 16min | Ole Schütt | Manual: Point edit links at GitHub |
a8f997f (-3714) | Ole Schütt | Add location to printkeys | ||
b45aa91 (-3715) | Ole Schütt | Add location to sections | ||
3a7fc68 (-3716) | Ole Schütt | Add location to keywords | ||
4e555d4 (-3717) | OK | correct: 3206 / 3206; 16min | Tiziano Müller | arch: remove broken/outdated CUDA arch files |
40539ac (-3718) | OK | correct: 3206 / 3206; 16min | Matthias Krack | Switch to Intel 19.0.3 |
51412ad (-3719) | Matthias Krack | Add empty file | ||
1a5d4d8 (-3720) | Matthias Krack | Update dashboard | ||
2678548 (-3721) | Matthias Krack | Allow for ELPA 201811 | ||
9a7de15 (-3722) | Ole Schütt | Dashboard: Add issues column | ||
4d681e9 (-3723) | OK | correct: 3206 / 3206; 16min | Juerg Hutter | xTB input: allow for small/capital element symbols (#394) |
89a19ea (-3724) | OK | correct: 3205 / 3205; 16min | Juerg Hutter | Bug fixes for TB Stress Tensor (DFTB and xTB), two new regtests, (#392) |
56af05a (-3725) | OK | correct: 3203 / 3203; 19min | Patrick Seewald | MME integrals: fix use of uninitialised variable |
1119fc9 (-3726) | alazzaro | Adjust tol for CCE | ||
cfd690e (-3727) | Matthias Krack | Adjust tolerance | ||
127a3c3 (-3728) | OK | correct: 3203 / 3203; 15min | Ole Schütt | Dashboard: Enable notifications for everything |
7cd08c2 (-3729) | OK | correct: 3203 / 3203; 16min | Frederick Stein | AXK: Fix segfault |
c35a000 (-3730) | OK | correct: 3203 / 3203; 15min | Ole Schütt | Docker: Fix ASE test |
0804e6e (-3731) | Ole Schütt | Dashboard: Do not send email notifications to no-reply addresses | ||
7e526ff (-3732) | OK | correct: 3203 / 3203; 22min | Juerg Hutter | Bug fix for LSD kernel, LDA Triplets, update of 6 regtests (#382) |
02fbfd0 (-3733) | alazzaro | Fix tol for CCE | ||
3ed1f68 (-3734) | alazzaro | Fix tol for Intel19 | ||
1e79851 (-3735) | Frederick Stein | Debug performance tests | ||
942b5d3 (-3736) | Frederick Stein | Fix Cray Compiler warnings | ||
2532f9e (-3737) | OK | correct: 3203 / 3203; 22min | Frederick Stein | MP2: Fix para_env_exchange |
12a2245 (-3738) | Patrick Seewald | fix copyright banner | ||
469a92f (-3739) | Patrick Seewald | MME integrals: implement new potentials | ||
da5dcd4 (-3740) | Patrick Seewald | MME integrals: bug fix for error estimate | ||
dc61719 (-3741) | Patrick Seewald | Change in test result due to 4bfcb4eaba4df8e1754fcdceda4c606ffa1cf6ea | ||
c767fd9 (-3742) | Patrick Seewald | MME integrals: optimizations (loop unrolling) | ||
36a4d9f (-3743) | Patrick Seewald | MME integrals: simpler approach to error estimate | ||
1409d5d (-3744) | Patrick Seewald | MME integrals: bug fix for error estimate | ||
4c958eb (-3745) | Ole Schütt | Docker: Initialize pre-commit environments earlier | ||
d7cf14f (-3746) | Ole Schütt | Remove pyratemp and rely on PyPI instead | ||
a0eab37 (-3747) | OK | correct: 3203 / 3203; 18min | Hans Pabst | Rely on CONTIGUOUS keyword in MPI wrapper (#375) |
2525487 (-3748) | OK | correct: 3203 / 3203; 17min | Ole Schütt | Dashboard: Check for Plots without PlotPoints |
ce03ffc (-3749) | Ole Schütt | Dashboard: Retire report_type | ||
1e08fbf (-3750) | OK | correct: 3203 / 3203; 15min | Hans Pabst | PR #374: rely on `mpi_comm_set_errhandler` instead of `mpi_errhandler_set`. The conditional compilation checks for MPIv3 (`__MPI_VERSION`) which is reasonable but may be not exactly related (see for instance [here](https://www.open-mpi.org/faq/?category=mpi-removed)). However, it is reasonable to assume that MPI function names are standardized since MPIv3 (portable MPI-ABI between different implementations of MPI). Fixed a few source code comments (typos). |
43652b1 (-3751) | OK | correct: 3203 / 3203; 17min | Frederick Stein | Debug array2fm |
249bb61 (-3752) | Frederick Stein | Use maxsize in RPA | ||
3706ee6 (-3753) | Frederick Stein | Prettify bse.F | ||
9de9754 (-3754) | Frederick Stein | Remove hidden write statements in MP2 | ||
22e8d36 (-3755) | Frederick Stein | Remove convention suppression | ||
03c6863 (-3756) | Frederick Stein | Remove outdated comment | ||
8f73c2c (-3757) | Frederick Stein | Make pretty | ||
2092b33 (-3758) | Frederick Stein | Remove debug code in MP2 | ||
1444332 (-3759) | Frederick Stein | Remove jquad as a dummy argument in rpa_im_time.F | ||
fb6ce06 (-3760) | Frederick Stein | Add intents to non-pointer variables in mp2 and rpa_im_time | ||
59c5f6d (-3761) | Frederick Stein | Make pretty | ||
15a0d37 (-3762) | Frederick Stein | Debug AXK | ||
cb6e54d (-3763) | Frederick Stein | Move write_array to utils | ||
5070d8a (-3764) | Frederick Stein | Add intents, some cleanup | ||
c3732e4 (-3765) | Frederick Stein | Add AXK regtest dir to TEST_DIRS | ||
11b69db (-3766) | Frederick Stein | Move and use prepare_redistribution | ||
092dbe2 (-3767) | Frederick Stein | Remove get_aux_sizes in axk | ||
6b15e9d (-3768) | Frederick Stein | Use group_dist_types in rpa_communication | ||
fdfbdef (-3769) | Frederick Stein | Refactor array2fm | ||
a6a15a6 (-3770) | Frederick Stein | Make routines in util.F and group_dist_types.F PURE | ||
ebf217e (-3771) | Frederick Stein | Add group_dist_d2_type, use it in rpa_ri_gpw.F | ||
08e0a96 (-3772) | Frederick Stein | Create group_dist_type | ||
ad060a9 (-3773) | Frederick Stein | Remove unused variables in RPA | ||
002a354 (-3774) | OK | correct: 3194 / 3202; new: 8; 22min | Matthias Krack | Abort DFT+U run with Lowdin for force calculation |
616af36 (-3775) | OK | correct: 3194 / 3202; new: 8; 22min | Matthias Krack | Fix combined use of -dirout and -retest flags |
3ad2999 (-3776) | Matthias Krack | Upgrade intel regtests to libxsmm 1.12 | ||
06b6b2c (-3777) | OK | correct: 3194 / 3202; new: 8; 22min | Juerg Hutter | OT IRAC Output refactoring (#366) |
4e98e60 (-3778) | Juerg Hutter | OT with IRAC algorithm enabled for ROTATION (ROKS) (#365) | ||
09bf4a0 (-3779) | OK | correct: 3193 / 3201; new: 8; 22min | Tiziano Müller | drop Python 2.6 support |
932221a (-3780) | Tiziano Müller | docker: fix stale directory tree with volume mount | ||
3e740b3 (-3781) | Tiziano Müller | implement pre-commit checks in CI | ||
b8129c3 (-3782) | Tiziano Müller | pre-commit: add check-ast and fix Python-3 syntax errors where possible | ||
787eb39 (-3783) | Tiziano Müller | python scripts: drop empty selftest arguments | ||
9192da5 (-3784) | Tiziano Müller | prettify: factor out selftest to separate _TEST.py file | ||
6ef98e5 (-3785) | OK | correct: 3201 / 3201; 16min | Jan Wilhelm | fix compiler warning for regtest CRAY-XC40-cce.popt |
1805f49 (-3786) | Ole Schütt | do_regtest: Make summary and status more visible | ||
432c3ca (-3787) | Ole Schütt | Docker: Prevent CI from overwriting summary message | ||
36ce7ab (-3788) | Frederick Stein | Tighten the threshold of a regtest | ||
cbea402 (-3789) | Frederick Stein | Fix warnings from Cray compiler | ||
1d3c4ef (-3790) | Juerg Hutter | Fix unassigned variable bug in stress tensor for TB efield calculations. (#362) | ||
33bce52 (-3791) | OK | correct: 3201 / 3201; 15min | Frederick Stein | Fix Segfault in rpa_gw.F |
1f51e7a (-3792) | OK | correct: 3201 / 3201; 15min | fbrieuc | Fixed computation of conserved quantity and primitive estimator of the average energy in pint runs (subroutine pint_calc_energy in motion/pint_methods). |
a354d49 (-3793) | OK | correct: 3201 / 3201; 17min | shoshijak | arch files: remove openmp flags for not ssmp nor psmp |
bd8dc14 (-3794) | shoshijak | build system: set variable CXXOMPFLAGS needed by DBCSR | ||
4d39f47 (-3795) | OK | correct: 3201 / 3201; 15min | Tiziano Müller | Makefile: pass LDFLAGS and LIBS to shared library linker line |
017bd1f (-3796) | Tiziano Müller | Makefile: when requesting shared libraries, do the same for DBCSR | ||
cd16989 (-3797) | Tiziano Müller | makedep: sync from DBCSR | ||
a246a91 (-3798) | Frederick Stein | Make pretty | ||
6697bc9 (-3799) | Frederick Stein | Fix Segfault in GW II | ||
87ef2b9 (-3800) | Frederick Stein | Fix Segfault in GW I | ||
3d8c4c8 (-3801) | Frederick Stein | Remove unused variables | ||
9d6c729 (-3802) | Robert Schade | higher orders (3rd-7th) of the Newton-Schulz-like sign iteration | ||
61e0ea3 (-3803) | OK | correct: 3195 / 3195; 20min | Juerg Hutter | Update DFTB values in rma tests (#349) |
181825e (-3804) | FAILED | correct: 3193 / 3195; wrong: 2; 20min | Juerg Hutter | mp_minloc/mp_maxloc had been hardcoded to message length 1 (#346) |
8a0da39 (-3805) | FAILED | correct: 3193 / 3195; wrong: 2; 20min | Ole Schütt | Stabilize regtest-dm-ls-scf-4 (Robert Schade) |
689f5b1 (-3806) | FAILED | correct: 3193 / 3195; wrong: 2; 22min | Juerg Hutter | TB Ewald: ensure FFT sizes for grid, ajust regtest values (#342) |
dd18ba3 (-3807) | Juerg Hutter | Default for SE/TB is now use Element symbol as atom name (#340) | ||
158053f (-3808) | OK | correct: 3195 / 3195; 20min | Juerg Hutter | Regtest xTB vib: tighter SCF convergence to make results less dependent on parallel layout (#339) |
16a2dd5 (-3809) | FAILED | correct: 3194 / 3195; wrong: 1; 20min | Ole Schütt | Docker: Reintroduce GIT_BRANCH |
efb4dd7 (-3810) | FAILED | correct: 3194 / 3195; wrong: 1; 20min | Juerg Hutter | Current (#335) |
0c1cc07 (-3811) | FAILED | correct: 3191 / 3192; wrong: 1; 20min | Ole Schütt | Docker: Generic workaround for gcov bug |
16c796c (-3812) | Tiziano Müller | initial commit of pre-commit configuration | ||
e2a1c08 (-3813) | Jan Wilhelm | kpoints for GW, kpoints from Gamma-only DFT for RPA/GW, refactoring (#314) | ||
d6f5f8c (-3814) | Robert Schade | small fix to make valgrind happy | ||
70d0603 (-3815) | FAILED | correct: 3188 / 3189; wrong: 1; 15min | Ole Schütt | typo |
f1834bb (-3816) | Ole Schütt | Docker: Fix coverage tests | ||
c8c9127 (-3817) | Ole Schütt | Dashboard: Use latest plot labels | ||
3be28de (-3818) | FAILED | Docker run had non-zero exit status. | Robert Schade | Add general p-th order root-method from Richters et al. for matrix sqrt calculation |
2ac9a3e (-3819) | Tiziano Müller | Feature/cleanup library support (#329) | ||
b55ac0c (-3820) | Hans Pabst | m_cpuid_static (C impl.): there seems to be no way to determine target flags in Fortran code (#331) | ||
d63f6e5 (-3821) | Tiziano Müller | tests/SIRIUS: drop test with broken pseudo | ||
8b7ffdf (-3822) | Tiziano Müller | sirius_interface: fix wrong usage of section_vals_val_get() | ||
61d9e69 (-3823) | Tiziano Müller | sirius_interface: rename json_section var since there is no JSON anymore | ||
ba8db13 (-3824) | Tiziano Müller | drop unused kgrid/kshift from pwdft_env type | ||
4e04721 (-3825) | Tiziano Müller | sirius_interface: adapt to new SIRIUS version | ||
b7fbd04 (-3826) | Tiziano Müller | toolchain: version bump sirius to 6.1.5, libvdwxc to 0.4.0 | ||
a031503 (-3827) | Robert Schade | Toolchain: fix avx512 detection in install_elpa.sh (check for avx512f instead of avx512) (#328) | ||
d51f2d2 (-3828) | Ole Schütt | Conventions: Ignore compiler injected flags and Fypp variables | ||
c55fb4e (-3829) | Ole Schütt | typo | ||
3ec6ff2 (-3830) | shoshijak | toolchain: add -O3 to nvcc flags | ||
3cf5f24 (-3831) | FAILED | correct: 3187 / 3188; wrong: 1; 19min | Hans Pabst | base/machine: m_cpuid() function to test cpu/architecture/features (#325) |
165051c (-3832) | Ole Schütt | Docker: Make build more quiet and resilient | ||
e4148ef (-3833) | fstein93 | Add hybrid-meta-GGA functionals from Libxc (#304) | ||
8599ca6 (-3834) | Hans Pabst | Fixed several typos in code comments (#315) | ||
3feea2f (-3835) | FAILED | correct: 3186 / 3187; wrong: 1; 15min | Ole Schütt | Docker: Ignore errors in install_regtest.sh |
9b85492 (-3836) | FAILED | correct: 3186 / 3187; wrong: 1; 15min | Ole Schütt | Docker: Simplify ci_entrypoint.sh after CI refactoring |
c9da12c (-3837) | FAILED | correct: 3186 / 3187; wrong: 1; 13min | Juerg Hutter | xTB vibrational analysis: enable intensity calculation, 1 new regtest (#313) |
5fed092 (-3838) | OK | correct: 3186 / 3186; 13min | Ole Schütt | Docker: Fix coverage tests |
2e9fd7a (-3839) | Ole Schütt | Toolchain: Fix install_libsmm.sh | ||
a73a1ca (-3840) | Patrick Seewald | updating DBCSR to v2.0.0-alpha1 (#306) | ||
7dfc1a2 (-3841) | Ole Schütt | Toolchain: Use one Docker layer per package installation. | ||
28fe96b (-3842) | Hans Pabst | Incorrect output of cp_fm_syevr with only __SCALAPACK defined (#303) | ||
3a41d2f (-3843) | Hans Pabst | Fixed a number of typos (source code comments). (#302) | ||
ffd0abc (-3844) | Patrick Seewald | Cubic scaling RPA with DBCSR tensors (#278) | ||
b1b4d4a (-3845) | OK | correct: 3186 / 3186; 13min | Matthias Krack | Relax tolerance |
fa9f1a6 (-3846) | FAILED | correct: 3185 / 3186; wrong: 1; 13min | Juerg Hutter | Merge pull request #295 from juerghutter/CURRENT |
b83bb4e (-3847) | Sergey Chulkov | Reimplement missing TDDFT features: | ||
e3a505f (-3848) | Ole Schütt | Dashboard: Touch up timing distributions | ||
b436df0 (-3849) | Ole Schütt | Move lcov installation from toolchain to docker | ||
ceb9b1a (-3850) | FAILED | correct: 3185 / 3186; wrong: 1; 13min | alazzaro | Include link to supported compiler |
1b5a0fd (-3851) | FAILED | correct: 3185 / 3186; wrong: 1; 13min | alazzaro | Update toolchain script, make sure it is for GNU |
6a438c9 (-3852) | alazzaro | Use relative link path | ||
70f8c5b (-3853) | alazzaro | Make clear that the toolchain provides GNU arch files | ||
6d96d5b (-3854) | Patrick Seewald | Bug fix for RPA k-points (#292) | ||
3ff6c9b (-3855) | FAILED | correct: 3185 / 3186; wrong: 1; 13min | alazzaro | Update DBCSR to v1.1.0 |
d07790a (-3856) | alazzaro | Fix uninitialised value (Valgrind test) | ||
1037acf (-3857) | alazzaro | Include Intel 19.0.3 regtests on Swan | ||
0f5d51f (-3858) | alazzaro | Allow parallel DBCSR compilation | ||
9072139 (-3859) | FAILED | correct: 3185 / 3186; wrong: 1; 16min | Juerg Hutter | TB bug fix for gamma point stress tensor with small unit cells |
8147f58 (-3860) | OK | correct: 3186 / 3186; 15min | rybkinjr | bug fix embed |
aba3ba2 (-3861) | rybkinjr | bug fix | ||
685e868 (-3862) | rybkinjr | fab update for embedding | ||
612a322 (-3863) | rybkinjr | FAB update embedding | ||
402e069 (-3864) | OK | correct: 3185 / 3185; 15min | Ole Schütt | Docker: Prevent crash looping |
dd6be25 (-3865) | Ole Schütt | Docker: Handle errors gracefully | ||
5503a1f (-3866) | Ole Schütt | Docker: Limit prettify to 16 jobs | ||
55cf030 (-3867) | OK | correct: 3185 / 3185; 16min | Ole Schütt | do_regtest: Add timings report |
7ea2c6e (-3868) | fstein93 | Refactor RPA (#272) | ||
48dde32 (-3869) | OK | correct: 3186 / 3186; 14min | Tiziano Müller | toolchain/spglib: also clean out the install dir on a "from-scratch" install |
5a01999 (-3870) | Tiziano Müller | toolchain/scalapack: switch to cmake to fix parallel build issue | ||
2b2e16e (-3871) | Tiziano Müller | toolchain: enable parallel build for SIRIUS and spglib | ||
90340ba (-3872) | OK | correct: 3186 / 3186; 14min | Juerg Hutter | xTB: Bug fix for Coulomb switching function |
9465a81 (-3873) | hforbert | Provide output option for forces in PINT environment | ||
8e1bbb0 (-3874) | OK | correct: 3186 / 3186; 16min | Ole Schütt | Docker: Fix AiiDA test |
b0841a2 (-3875) | OK | correct: 3186 / 3186; 13min | Ole Schütt | Docker: Fix Ubuntu toolchain |
80b9306 (-3876) | Ole Schütt | Toolchain: Remove binutils and make | ||
659abba (-3877) | OK | correct: 3186 / 3186; 13min | Tiziano Müller | toolchain: fix SIRIUS build failure due to wrong libdir in libvdwxc |
c10e474 (-3878) | OK | correct: 3178 / 3186; new: 8; 18min | Matthias Krack | Move to mpich 3.3 for toolchain |
9ad2af1 (-3879) | Matthias Krack | Remove brackets, prepare for mpich 3.3 | ||
29c2a5d (-3880) | Matthias Krack | Limit number of jobs for make | ||
eddd3b7 (-3881) | OK | correct: 3186 / 3186; 13min | Ole Schütt | Docker: Fix Ubuntu toolchain |
fc612d0 (-3882) | Ole Schütt | Toolchain: Fix coverage arch files | ||
87a5791 (-3883) | Ole Schütt | Dashboard: Switch all GCP tests to generic report type | ||
3461ef9 (-3884) | FAILED | Test had non-zero exit status. | Ole Schütt | Docker: Restore install_basics.sh |
574defd (-3885) | Juerg Hutter | Split Pimd regtest directory | ||
4eedcde (-3886) | Ole Schütt | Docker: Move installation of Ubuntu packages into toolchain image | ||
5449f45 (-3887) | Matthias Krack | Fix: Check for libfftw3_mpi only if MPI is enabled | ||
e9b6eed (-3888) | Mathieu Taillefumier | Remove unnecessary dbg outputs | ||
7943cbc (-3889) | Mathieu Taillefumier | Fix for building SIRIUS with CI | ||
e779383 (-3890) | Mathieu Taillefumier | Fix formating issues | ||
8430b0f (-3891) | Mathieu Taillefumier | Supports cp2k input format for SIRIUS section | ||
a00e484 (-3892) | Dr. Mathieu Taillefumier | Fix versioning | ||
5b1208b (-3893) | Dr. Mathieu Taillefumier | Fix a unused variable | ||
4332823 (-3894) | Dr. Mathieu Taillefumier | SIRIUS uses cmake now for building | ||
d3fe041 (-3895) | Dr. Mathieu Taillefumier | Sirius input parameters transfered through the interface | ||
a34d543 (-3896) | Ole Schütt | Toolchain: Roll back to MPICH 3.2.1 | ||
8f60d62 (-3897) | Ole Schütt | Docker: Remove leading ./ from artifacts.tgz | ||
8c49fea (-3898) | Juerg Hutter | DFTB Efield only for SCC, String handling in xTB | ||
8d3215f (-3899) | OK | correct: 3178 / 3186; new: 8; 19min | Matthias Krack | Move to mpich 3.3 for toolchain |
0c57f23 (-3900) | Ole Schütt | Docker: Handle preemption gracefully | ||
1027251 (-3901) | Ole Schütt | Docker: Disable core dumps | ||
4a65d9b (-3902) | OK | correct: 3186 / 3186; 17min | Juerg Hutter | xTB: initialize pointer to localization env, initialize broyden matrix to zero. |
a837b74 (-3903) | Juerg Hutter | Bug fixes: detected by sdbg runs using gcc 8.3 missing NULLIFY of pointer array SQRT of negative number in LS code. | ||
94083a8 (-3904) | Juerg Hutter | CP2K code conventions | ||
a2e99d4 (-3905) | Juerg Hutter | Remove more unused arguments | ||
76aa5f0 (-3906) | Juerg Hutter | Remove unused subroutine argument | ||
e6e46eb (-3907) | Juerg Hutter | Bug fix forces parallel with efield | ||
bfb1c26 (-3908) | Juerg Hutter | More properties and remove memory leaks | ||
a07a14f (-3909) | Juerg Hutter | WFN localization for xTB | ||
e6a1806 (-3910) | Juerg Hutter | xTB linear scaling regtests | ||
448113e (-3911) | Juerg Hutter | xTB Print MO Cubes | ||
e91fdb5 (-3912) | Juerg Hutter | xTB: Displacement field energies and gradient | ||
f2247c1 (-3913) | Juerg Hutter | Add print TOT_DENSITY_CUBE to xTB | ||
37f542a (-3914) | Juerg Hutter | Refactoring qs_scf_post, add TB properties | ||
5a59074 (-3915) | Juerg Hutter | Print section properties for TB | ||
8d0aca4 (-3916) | Juerg Hutter | Refactor EWALD input for TB Methods, new defaults | ||
7a86519 (-3917) | Juerg Hutter | Minor updates, regtests for RTP and EMD | ||
9e14bf3 (-3918) | Juerg Hutter | charge mixing | ||
6e8ba42 (-3919) | Juerg Hutter | Refactoring mixing methods | ||
83d6fe5 (-3920) | Juerg Hutter | Gspace mixing refactoring | ||
f202410 (-3921) | Juerg Hutter | xTB QM/MM debugged | ||
68cf02e (-3922) | Juerg Hutter | Towards constant displacement and efield TB calculations | ||
3214a37 (-3923) | Juerg Hutter | Towards periodic efield for TB | ||
6fa337f (-3924) | Xin Wu | added water dimer and Ade-Thy vdW complex as tests for xTB | ||
75f9350 (-3925) | Juerg Hutter | More QMMM changes | ||
ecc0c62 (-3926) | Juerg Hutter | Mulliken charges refactoring for xTB shell charges | ||
5361a43 (-3927) | Juerg Hutter | xTB QMMM first steps | ||
c835740 (-3928) | Juerg Hutter | Efield for DFTB (not fully finished for periodic case) | ||
aa94461 (-3929) | Juerg Hutter | electric field methods for TB models | ||
e5cf0c8 (-3930) | Juerg Hutter | Write xTB parameters to output | ||
bac399e (-3931) | Juerg Hutter | Bug fixes atomic properties, regtests, refactoring of post scf routines and QMMM | ||
3930a97 (-3932) | Juerg Hutter | Bug fixes for stress tensor, new regtests | ||
2817648 (-3933) | Juerg Hutter | Further bug fixes for stress tensor and parallelization | ||
5dbef76 (-3934) | Juerg Hutter | Parallelization bugs removed | ||
99c43e5 (-3935) | Juerg Hutter | Further refactoring and bug fixes, regtests | ||
b0b4954 (-3936) | Juerg Hutter | xTB bug fixes, short range Coulomb | ||
e8d5abe (-3937) | Juerg Hutter | xTB: scaling of kappa parameter (0.1), sign of DFTB3 term, special case for Kcn parameter for metals. | ||
48e8a07 (-3938) | Juerg Hutter | xTB Halogen correction term | ||
501656d (-3939) | Juerg Hutter | Shell occupations | ||
f489f15 (-3940) | Juerg Hutter | Bug fix for CN forces and first part of XB interaction term | ||
841ab0f (-3941) | Juerg Hutter | Bug fixes, consistent parameters, disabled CN term (forces not debugged) | ||
2c6ccf5 (-3942) | Juerg Hutter | Guess on parameter values for orig. code | ||
70c07f1 (-3943) | Juerg Hutter | xTB units of RCOV | ||
d617f26 (-3944) | Juerg Hutter | xTB add some more derivative terms | ||
a3b9d68 (-3945) | Juerg Hutter | xTB coulomb energies | ||
e611413 (-3946) | Juerg Hutter | More parameters, Mulliken charges for xTB | ||
b806f0e (-3947) | Juerg Hutter | Initial code for the xTB method (not yet working) | ||
5e7a963 (-3948) | OK | correct: 3102 / 3110; new: 8; 18min | Matthias Krack | Move to gcc 8.3.0 for toolchain |
93a1695 (-3949) | OK | correct: 3110 / 3110; 13min | Matthias Krack | Use libxc 4.3.4 |
a76625f (-3950) | Matthias Krack | Update PSI regtester to libxc 4.3.4 | ||
44b70af (-3951) | OK | correct: 3110 / 3110; 13min | Dr. Mathieu Taillefumier | add pkg-config in the docker ci image |
d353ee2 (-3952) | OK | correct: 3102 / 3110; new: 8; 18min | Ole Schütt | Adjust tolerance of CH3_stress_an.inp |
9b1b824 (-3953) | Matthias Krack | Use libxc 4.3.4 for toolchain | ||
14ae7bc (-3954) | OK | correct: 3110 / 3110; 13min | Ole Schütt | Add cp2k version to vim editor plugin |
0e8c8d0 (-3955) | Matthias Krack | Adjust font size | ||
b2aeb79 (-3956) | Matthias Krack | Add README for Vim editor plugin | ||
264ff46 (-3957) | Matthias Krack | Update manual generation | ||
f95bf01 (-3958) | OK | correct: 3110 / 3110; 15min | Ole Schütt | Toolchain: Update to spglib 1.12.2 |
fb915d0 (-3959) | OK | correct: 3110 / 3110; 13min | Dr. Mathieu Taillefumier | add autotools in the docker file |
93b5b51 (-3960) | Ole Schütt | Docker: Change manual generation from sopt to psmp | ||
121bf69 (-3961) | Sergey Chulkov | Atomic code: new test routine, accurate dot products, removed few magic numbers. | ||
b2ec816 (-3962) | OK | correct: 3110 / 3110; 13min | Sergey Chulkov | Annotate the atomic code. |
89012a0 (-3963) | OK | correct: 3110 / 3110; 12min | Alfio Lazzaro | Update readme to 2008 Fortran standard |
4becf20 (-3964) | Alfio Lazzaro | Update Fortran standard to 2008 | ||
821fbd8 (-3965) | OK | correct: 3110 / 3110; 12min | ocaisa | INSTALL: Add info on installing and using CP2K as a library |
b7143ef (-3966) | rybkinjr | bug fix | ||
ccd9027 (-3967) | OK | correct: 3110 / 3110; 14min | Ole Schütt | Toolchain: Add missing verify_checksums |
1374318 (-3968) | Ole Schütt | Toolchain: Fix typos in install_json_fortran.sh | ||
462e007 (-3969) | OK | correct: 3110 / 3110; 15min | rybkinjr | embed input |
467917b (-3970) | rybkinjr | van Leeuwen-Baerends algorithm for embedding potential | ||
d2d2148 (-3971) | rybkinjr | Leeuwen-Baerends | ||
1c9cbee (-3972) | OK | correct: 3109 / 3109; 12min | Frederick Stein | Improve runtime regtests MP2/RPA |
aefd677 (-3973) | OK | correct: 3109 / 3109; 12min | Robert Schade | data: add missing pob-DZVP/TZVPP, pc-*, Def2-SV, G-311++G basis sets |
f867765 (-3974) | OK | correct: 3109 / 3109; 16min | Matthias Krack | Workaround for SIRIUS input sections |
567e453 (-3975) | Matthias Krack | Set quotation mark for parser | ||
6cf8d65 (-3976) | Matthias Krack | Adjust tolerance | ||
c4a9369 (-3977) | OK | correct: 3109 / 3109; 13min | Tiziano Müller | toolchain: bump cmake to v3.13.4 |
7aa5adc (-3978) | Tiziano Müller | toolchain/cmake: parallelize cmake bootstrap | ||
2b2e1c7 (-3979) | Matthias Krack | Add checks for input parser | ||
ff12d29 (-3980) | Matthias Krack | Prettify | ||
1f6b6e8 (-3981) | Matthias Krack | Add some tests for input parsing | ||
7fe13ba (-3982) | Matthias Krack | Adapt to fixed parsing of quotation marks | ||
7ef61e3 (-3983) | Matthias Krack | Fix input parsing for quotes | ||
9004536 (-3984) | OK | correct: 3109 / 3109; 12min | Matthias Krack | Stabilise regression test case 2d_pot |
cee18a0 (-3985) | Tiziano Müller | environment: add more info about Cray triggering __FAST_MATH__ | ||
c671efb (-3986) | Alfio Lazzaro | Avoid Fast-math check | ||
badbcfe (-3987) | OK | correct: 3109 / 3109; 12min | Tiziano Müller | conventions: suppress __FAST_MATH__,... warnings |
a942b54 (-3988) | Tiziano Müller | toolchain: use checksums instead of timestamps to determine rebuild | ||
a1c8f1b (-3989) | Tiziano Müller | toolchain: implement verify/write_checksum functions with VERSION file | ||
7461b3b (-3990) | Tiziano Müller | environment: add warnings/errors when using -ffast-math | ||
9843799 (-3991) | Tiziano Müller | Drop -ffast-math everywhere | ||
2b6a144 (-3992) | OK | correct: 3109 / 3109; 15min | rybkinjr | cleanup on embedding |
35e9c6f (-3993) | Vladimir Rybkin | new converegence checks in dfet | ||
4e2555f (-3994) | OK | correct: 3109 / 3109; 12min | Matthias Krack | Print info about SELinux |
1de1580 (-3995) | OK | correct: 3109 / 3109; 12min | Tiziano Müller | INSTALL: clarify docs for __INTEL_COMPILER flag |
6726241 (-3996) | Tiziano Müller | arch: remove unused __INTEL preprocessor definition | ||
a6e74eb (-3997) | Tiziano Müller | arch: drop configs for unmaintained architectures | ||
757037d (-3998) | OK | correct: 3109 / 3109; 13min | Matthias Krack | Resort to libxc 4.2.3 and libxsmm 1.9, drop -ffast-math flag |
7fd50ed (-3999) | Matthias Krack | Add CHECK_DIAG flag | ||
7c3bc6e (-4000) | Matthias Krack | Resort to libxsmm 1.9 and libxc 4.2.3 | ||
d5c0db3 (-4001) | Matthias Krack | Print resource limits | ||
89c748b (-4002) | OK | correct: 3109 / 3109; 12min | Matthias Krack | Update arch files (libxc 4.3.1) |
1bc924c (-4003) | OK | correct: 3109 / 3109; 12min | Matthias Krack | Update intel arch files (libxc, libxsmm) |
73eb605 (-4004) | Matthias Krack | Update arch files (libxc, libxsmm, check_diag) | ||
51a49cb (-4005) | Matthias Krack | Switch back to gcc-8.2.0 for toolchain | ||
b011ff4 (-4006) | Matthias Krack | Disable fast-math for lapack/blas with gcc-8.2.0 | ||
6ab69dd (-4007) | Matthias Krack | Remove obsolete -D__F2008 flag | ||
1a350e9 (-4008) | Matthias Krack | Change gcc release for toolchain from 8.2 to 7.4 | ||
e340753 (-4009) | Matthias Krack | Add description for CHECK_DIAG flag | ||
cd357c0 (-4010) | Matthias Krack | Fix flags for elpa build needed for inlining | ||
4059842 (-4011) | Matthias Krack | Add more gcc releases | ||
58d2d78 (-4012) | Matthias Krack | Add -D__CHECK_DIAG flag in dbg arch files | ||
b2ff34f (-4013) | Matthias Krack | Enforce Fortran 2008 standard for CP2K toolchain | ||
d2957fb (-4014) | Matthias Krack | Use Fortran intrinsics erf and erfc | ||
f8f9096 (-4015) | Matthias Krack | Fix typo in comment; init variable | ||
01062fc (-4016) | Matthias Krack | Fix typo in comment | ||
1488e6b (-4017) | Matthias Krack | Add __CHECK_DIAG flag to validate diagonalisation | ||
75b56d4 (-4018) | Matthias Krack | Add INTENT(OUT) attribute and init variables | ||
7841132 (-4019) | OK | correct: 3109 / 3109; 14min | Sergey Chulkov | Print both spin-components of all computed properties in case of spin-polarised NEGF calculations. |
e9ea87e (-4020) | Tiziano Müller | toolchain/spglib: add memleak-fix patch | ||
e95224c (-4021) | Tiziano Müller | toolchain: bump ELPA to 2017.05.003 (bugfix-release) | ||
d14a21b (-4022) | Tiziano Müller | toolchain/openmpi: do not build deprecated/removed C++ API | ||
7168341 (-4023) | Tiziano Müller | do_regtest: do not start pager for git log | ||
bcd4f7f (-4024) | Tiziano Müller | toolchain/openmpi: properly specify runtime libs | ||
c47c308 (-4025) | Tiziano Müller | toolchain/libxc: fix undefined symbol | ||
6cf6e4d (-4026) | Tiziano Müller | toolchain: disable dynamically linked elpa | ||
d6db613 (-4027) | Tiziano Müller | toolchain: bump cmake to 3.13.3 | ||
6a5b5fb (-4028) | Tiziano Müller | toolchain: bump spglib to 1.12.1 | ||
9156146 (-4029) | Tiziano Müller | toolchain: bump SIRIUS to 6.0.0 | ||
65b26d2 (-4030) | Tiziano Müller | toolchain: bump OpenMPI to 3.1.3 | ||
98f658d (-4031) | Tiziano Müller | toolchain: bump make to 4.2.1 | ||
cd1dc43 (-4032) | Tiziano Müller | toolchain: bump libxc to 4.3.0 | ||
2fcb322 (-4033) | Tiziano Müller | toolchain: bump json-fortran 7.0.0 | ||
a0ae59d (-4034) | Tiziano Müller | toolchain: bump fftw to 3.3.8 | ||
975dd51 (-4035) | Tiziano Müller | toolchain: bump version of OpenBLAS to 0.3.5 | ||
acb40a1 (-4036) | Tiziano Müller | toolchain: build cmake if json-support is requested | ||
3c22345 (-4037) | Tiziano Müller | toolchain: resolve macros in MATH_LIBS | ||
24bbdec (-4038) | Tiziano Müller | toolchain: build ELPA by default since SIRIUS requires it | ||
b55a69d (-4039) | Tiziano Müller | Revert "toolchain: fix broken pexsi, quip and superlu build with OpenBLAS" | ||
beb664d (-4040) | OK | correct: 3109 / 3109; 15min | RubenStaub | S-ALMO bibliography added |
5d92070 (-4041) | OK | correct: 3109 / 3109; 15min | Juerg Hutter | Read cell information from CIF file |
4960dbb (-4042) | OK | correct: 3108 / 3108; 12min | Ole Schütt | Dashboard: Add column to survey to find too loose thresholds |
d43eb86 (-4043) | Alfio Lazzaro | Include FYPP for the clean target | ||
7834b2b (-4044) | Ole Schütt | Adjust tolerance of si8_broy_dav_t300_r.inp and He2_ddapc_constraint.inp | ||
a221fe1 (-4045) | OK | correct: 3100 / 3108; new: 8; 18min | shoshijak | Makefile: make 'realclean' clean external modules |
69e7f02 (-4046) | shoshijak | INSTALL.md: remove obsolete instruction | ||
c41e139 (-4047) | OK | correct: 3108 / 3108; 12min | Juerg Hutter | Ewald DFTB stress and atomic stress bug fix (#178) |
543e72e (-4048) | OK | correct: 3108 / 3108; 12min | Matthias Krack | Reduce runtime of SCCS geo_opt regtest |
5c9f4ec (-4049) | Matthias Krack | Reduce runtime of SCCS regtests | ||
34b43fc (-4050) | OK | correct: 3108 / 3108; 12min | Ole Schütt | Docker: Fix coverage test |
32f1989 (-4051) | Matthias Krack | Switch to the latest libxc release 4.2.3 | ||
56c57bc (-4052) | Ole Schütt | Docker: Start report uploading immediately and remove md5sum output | ||
0b6849b (-4053) | Juerg Hutter | Further refactoring of DFTB, regtests | ||
a51dfbe (-4054) | Juerg Hutter | DFTB3 stress tensor | ||
12267c7 (-4055) | Juerg Hutter | Refactoring and bug fixes for DFTB (MIC related) | ||
fbd9af5 (-4056) | Matthias Krack | Add missing fallback for OMP | ||
8de8083 (-4057) | Matthias Krack | Accelerate lapack and scalapack lib build | ||
63f3595 (-4058) | OK | correct: 3100 / 3108; new: 8; 18min | Robert Schade | toolchain: fix broken pexsi, quip and superlu build with OpenBLAS |
bc52057 (-4059) | Matthias Krack | Apply -fPIC flag only for gcc built | ||
8be20e7 (-4060) | OK | correct: 3108 / 3108; 13min | Matthias Krack | Add compiler flag -fPIC |
33d10f1 (-4061) | Matthias Krack | Add -lgslcblas | ||
2650e32 (-4062) | Matthias Krack | update sdbg arch file | ||
45975fe (-4063) | Alfio Lazzaro | Fix problem when CPP is used | ||
3efe133 (-4064) | Matthias Krack | Add Intel 18.0.5 psmp regtest | ||
700dfe7 (-4065) | Ole Schütt | Dashboard: Add tests for older GCC versions | ||
ede735a (-4066) | OK | correct: 3100 / 3108; new: 8; 17min | Ole Schütt | Conventions: Ignore broken symlinks |
2e90014 (-4067) | Ole Schütt | Docker: Use system cmake in Ubuntu toolchain | ||
64ee72f (-4068) | Ole Schütt | Docker: Move test_gcc4.8 to sopt to avoid OpenMP compiler bug | ||
14c7ca9 (-4069) | Ole Schütt | Adjust tolerance of C4H10-qmmm-gauss-0.inp | ||
54d964c (-4070) | Ole Schütt | Toolchain: fix valgrind arch filenames | ||
ce328c2 (-4071) | Ole Schütt | do_regtest: Add sharding | ||
40d4152 (-4072) | Tiziano Müller | do_regtest: explicitly output submodule SHAs | ||
7fe2b83 (-4073) | OK | correct: 3100 / 3108; new: 8; 18min | Alfio Lazzaro | Include FYPP path when printing DBCSR version (#157) |
178d931 (-4074) | OK | correct: 3100 / 3108; new: 8; 18min | Alfio Lazzaro | Update dbcsr v1.0.0 (#151) |
53314e2 (-4075) | OK | correct: 3108 / 3108; 13min | Alfio Lazzaro | Update DBCSR to v1.0.0.rc4 (#150) |
a5eacee (-4076) | OK | correct: 3100 / 3108; new: 8; 18min | Ole Schütt | Docker: Add tests for older GCC version |
bef8787 (-4077) | Ole Schütt | Toolchain: Add cmake dependency to spglib | ||
3ffb78d (-4078) | Ole Schütt | Toolchain: Add valgrind suppressions for libxsmm | ||
2ec2452 (-4079) | OK | correct: 3100 / 3108; new: 8; 17min | Ole Schütt | Toolchain: Update to Valgrind 3.14.0 (#147) |
329b5b1 (-4080) | Ole Schütt | update to 2019 | ||
9d160d8 (-4081) | Ole Schütt | Toolchain: Add gcc debug flag -finit-derived and fix fallout | ||
70c84df (-4082) | OK | correct: 3108 / 3108; 15min | Robert Schade | additional DFTB-scc parametrizations for oxygen and hydrogen, see J. Chem. Phys. 141, 22D528 (2014), and references therein |
ae5a99c (-4083) | OK | correct: 3108 / 3108; 15min | Hans Pabst | Named critical sections, adjusted collocate/integrate, fixed typos. |
f20b940 (-4084) | mattiatj | Fixed orbital angular momentum calculation for RTP: (#139) | ||
4ed24fb (-4085) | OK | correct: 3108 / 3108; 12min | Tiziano Müller | toolchain/openmpi: fix glibc version extraction |
6c4a73a (-4086) | OK | correct: 3108 / 3108; 13min | Ole Schütt | Tweak INSTALL.md to make pandoc happy |
054aaa3 (-4087) | OK | correct: 3108 / 3108; 12min | shoshijak | toolchain script: fix variable syntax |
ba08054 (-4088) | shoshijak | toolchain script: add 'GPU architecture'-option | ||
5e44061 (-4089) | shoshijak | toolchain script: handle CUDA libraries properly | ||
7c032a3 (-4090) | shoshijak | toolchain script: remove c++98 flag from NVCC | ||
6647050 (-4091) | shoshijak | toolchain script/README: complete | ||
1c9a4bc (-4092) | shoshijak | README: complete 'Directory organization' | ||
83e95b3 (-4093) | shoshijak | READMEs: markdown-ify, add links, fix typos | ||
c01f892 (-4094) | shoshijak | INSTALL: recommend use of toolchain script | ||
52b6938 (-4095) | shoshijak | INSTALL: make life easier for users, add links | ||
c634b6a (-4096) | shoshijak | toolchain script: fix typos | ||
3f664b8 (-4097) | Alfio Lazzaro | Adjust tolerance of H-B3LYP-q1.inp (#136) | ||
15967f6 (-4098) | OK | correct: 3108 / 3108; 12min | Ole Schütt | Adjust tolerance of H2O-hfx-ls-rtp-bch.inp and H2O_t1.inp |
882d660 (-4099) | OK | correct: 3108 / 3108; 18min | Ole Schütt | Docker: Turn FROM into a build argument. |
9f65b72 (-4100) | OK | correct: 3108 / 3108; 13min | Juerg Hutter | Periodic Efield: Test for options (Optimization, smearing) (#126) |
b7f71f5 (-4101) | OK | correct: 3108 / 3108; 13min | Alfio Lazzaro | Update DBCSR to v1.0.0-rc.3 (#124) |
783b49f (-4102) | OK | correct: 3108 / 3108; 15min | Tiziano Müller | exts: do not hardcode ARCHDIR for dbcsr |
d68a2cf (-4103) | Tiziano Müller | toolchain: fix OpenBLAS url in get_openblas_arch | ||
e239cf5 (-4104) | Alfio Lazzaro | Include new Intel regtests on Swan (#122) | ||
f6e8ddc (-4105) | OK | correct: 3108 / 3108; 15min | Ole Schütt | Docker: Add submodule support |
f4ed3f9 (-4106) | OK | correct: 3100 / 3108; new: 8; 17min | Alfio Lazzaro | Update INSTALL.md for the new GPU support in DBCSR (#119) |
aacf780 (-4107) | Patrick Seewald | DBCSR integration (#86) | ||
fe896e3 (-4108) | OK | correct: 3110 / 3110; 13min | Ole Schütt | Input Description Change (Jinggang) |
e9292ba (-4109) | OK | correct: 3110 / 3110; 15min | fstein93 | cubic scaling Laplace-SOS-MP2 (#105) |
6a47836 (-4110) | OK | correct: 3100 / 3108; new: 8; 17min | Tiziano Müller | add Dockerfile to build Fedora MinGW image |
60c80ff (-4111) | Tiziano Müller | Makefile: do not rely on a shell | ||
9eb4201 (-4112) | Tiziano Müller | base/machine_posix: fallback to USERNAME for m_getlog | ||
d4f120e (-4113) | Tiziano Müller | arch: add config for mingw64 cross-compile | ||
46cf161 (-4114) | Tiziano Müller | base/machine_posix: add __MINGW flag | ||
71bce77 (-4115) | Tiziano Müller | base/machine_posix: remove unused m_getuid | ||
cfe5af2 (-4116) | OK | correct: 3108 / 3108; 18min | Marcella Iannuzzi | after make pretty |
ebf37dd (-4117) | Marcella Iannuzzi | activation of test for KG with LRI | ||
4a87380 (-4118) | Marcella Iannuzzi | bug fix, virial, non-additive term KG | ||
6068d41 (-4119) | Marcella Iannuzzi | fixed output format | ||
144adda (-4120) | Marcella Iannuzzi | new test file for reftraj | ||
b6cd5cc (-4121) | Marcella Iannuzzi | REFTRAJ with energy but no forces | ||
d0b94cf (-4122) | Marcella Iannuzzi | REFTRAJ with energy but no forces | ||
2171b89 (-4123) | Marcella Iannuzzi | test for stop MD if SCF does not converge | ||
adb7c67 (-4124) | Marcella Iannuzzi | stop MD if SCF does not converge | ||
5e4b991 (-4125) | Marcella Iannuzzi | stop MD if SCF does not converge | ||
21334a5 (-4126) | Marcella Iannuzzi | comment out not used compiler names | ||
8e6f19a (-4127) | Marcella Iannuzzi | bug fix in the definition of the volume | ||
3fa9ee8 (-4128) | Marcella Iannuzzi | remove unused replication of EFIELD | ||
93fe107 (-4129) | OK | correct: 3106 / 3106; 13min | Ole Schütt | Docker: fix globbing |
4a4d0f8 (-4130) | Ole Schütt | Docker: Clean build cache when critical files change | ||
7a365b3 (-4131) | OK | correct: 3106 / 3106; 15min | Ole Schütt | do_regtest: Write a generic report for ci / dashboard |
View recent archive
Page last updated: 2024-05-22T04:45:21