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Commit | Status | Summary | Author | Commit Message |
---|---|---|---|---|
c5411e0 (0) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Docker: Migrate ssmp test to CMake |
3ae08ec (-1) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Docker: Add libxsmm and spglib to Ubuntu based tests |
ee725ff (-2) | OK | correct: 4193 / 4193; 10min | Hans Pabst | dbm: leverage MPI_Alloc_mem/MPI_Free_mem (#3413) |
be1f588 (-3) | OK | correct: 4193 / 4193; 10min | Hans Pabst | abc_contract_xsmm code cleanup and comments |
f30e229 (-4) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Docker: Migrate ASE, AiiDA, i-PI, and Gromacs tests to CMake |
1bee5d4 (-5) | OK | correct: 4193 / 4193; 10min | Matthias Krack | Add -ld_classic linker flag only for Darwin arm64 |
9843133 (-6) | OK | correct: 4193 / 4193; 10min | 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) | OK | correct: 4193 / 4193; 10min | Matthias Krack | OpenBLAS 0.3.26 -> 0.3.27 |
1425fcd (-9) | OK | correct: 4193 / 4193; 10min | 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: 4193 / 4193; 10min | dependabot[bot] | Bump jinja2 from 3.1.3 to 3.1.4 in /tools/precommit |
a98737d (-14) | OK | correct: 4193 / 4193; 10min | dependabot[bot] | Bump werkzeug from 3.0.1 to 3.0.3 in /tools/precommit |
e39d237 (-15) | OK | correct: 4193 / 4193; 10min | 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) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Docker: Upgrade CMake test to Ubuntu 24.04 |
374b731 (-19) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Docker: Migrate minimal test to CMake |
1aa8b44 (-20) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Fix version in CMakeLists.txt |
db03bd3 (-21) | Ole Schütt | Docker: Migrate GCC tests to CMake | ||
b1f098b (-22) | OK | correct: 4193 / 4193; 9min | Ole Schütt | Fix conventions after upgrade to GCC 13 |
aeba166 (-23) | OK | correct: 4193 / 4193; 9min | Hans Pabst | Optimal contraction flow in ab_contract |
4b87d2f (-24) | OK | correct: 4193 / 4193; 9min | Mia Schambeck | Fix small typo in spectral function code |
2a57904 (-25) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Fix doxygen build |
95a2470 (-26) | OK | correct: 4193 / 4193; 9min | Hans Pabst | Reduced intermediate/temporary memory consumption of abc_contract |
908860e (-27) | OK | correct: 4193 / 4193; 10min | Hans Pabst | Fixed leading dimensions of #3380 in BLAS based code-path (#3388) |
fef33bd (-28) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Docker: Fix i386 test |
41b088e (-29) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Dashboard: Add test for GCC 13 |
7137784 (-30) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Regtesting: Handle unparsable results |
4dbdcdf (-31) | OK | correct: 4193 / 4193; 10min | Ole Schütt | precommit: Upgrade to Ubuntu 24.04 |
2872709 (-32) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Docker: Upgrade to Ubuntu 24.04 |
3add494 (-33) | OK | correct: 4193 / 4193; 10min | Mathieu Taillefumier | [PWDFT] SIRIUS returns -T S for the entropic term |
b92d9c7 (-34) | OK | correct: 4193 / 4193; 10min | Hans Pabst | Revised tensor contractions (#3380) |
db3ef62 (-35) | OK | correct: 4193 / 4193; 10min | Juerg Hutter | Check for not supported stress tensor in TDDFT (#3377) |
25edd69 (-36) | Hans Pabst | DBM: OpenCL implementation (#3375) | ||
17d3be3 (-37) | OK | correct: 4193 / 4193; 10min | Hans Pabst | Extra argument about number of repetitions of a kernel |
6a2e663 (-38) | OK | correct: 4193 / 4193; 9min | Cristian Le | Add Badges! |
9dbea54 (-39) | OK | correct: 4193 / 4193; 9min | Logan Ward | Introduce SETPOSFILE as a command in cp2k_shell |
613b5c7 (-40) | OK | correct: 4193 / 4193; 10min | marcella | EMD: output (#3373) |
cd0efa8 (-41) | OK | correct: 4193 / 4193; 10min | 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: 4195 / 4195; 10min | Hans Pabst | Accept H100 and reuse A100 tuned parameters w/ ARCH_NUMBER=90 |
632bbc2 (-45) | OK | correct: 4195 / 4195; 10min | Juerg Hutter | HFXLR using erfx/x potential (#3370) |
ccc2433 (-46) | OK | correct: 4195 / 4195; 10min | Cristian Le | Synchronize with Fedora downstream |
7a36141 (-47) | Ole Schütt | Toolchain: Verify checksum of DeePMD tar-ball | ||
b279b6b (-48) | OK | correct: 4195 / 4195; 9min | Matthias Krack | Intel oneapi-hpckit 2023.2.1 -> 2024.0.1 |
b75b835 (-49) | OK | correct: 4195 / 4195; 10min | 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) | OK | correct: 4195 / 4195; 10min | Hans Pabst | Slightly revised build_3c_integrals (#3360) |
1f285aa (-53) | OK | correct: 4195 / 4195; 10min | Hans Pabst | Better leverage mathconstants module (#3359) |
b195825 (-54) | OK | correct: 4195 / 4195; 10min | Frederick Stein | MP2: Fix block size |
e7e05ae (-55) | OK | correct: 4195 / 4195; 9min | Mia Schambeck | Add option to export GW spectral function only for specific levels |
fc01726 (-56) | OK | correct: 4195 / 4195; 10min | dependabot[bot] | Bump gunicorn from 21.2.0 to 22.0.0 in /tools/precommit |
1a29073 (-57) | OK | correct: 4195 / 4195; 10min | marcella | E-field restart and output (#3354) |
e5fdd81 (-58) | OK | correct: 4195 / 4195; 9min | 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: 4195 / 4195; 9min | Andreas Knüpfer | Fix format in benchmark input file |
10d5862 (-61) | OK | correct: 4195 / 4195; 10min | Ole Schütt | Manual: Add support for youtube videos |
0c0c0a7 (-62) | OK | correct: 4195 / 4195; 10min | Matthias Krack | Update arch files |
1b0cf29 (-63) | FAILED | Compilation failed | Matthias Krack | Remove false warning |
2ed94b8 (-64) | OK | correct: 4195 / 4195; 10min | Frederick Stein | Remove BROYDEN_MIXING_NEW option (#3346) |
3204c26 (-65) | OK | correct: 4195 / 4195; 10min | Matthias Krack | Sync pseudopotential database files with cp2k-data repository |
f529a54 (-66) | OK | correct: 4195 / 4195; 10min | Matthias Krack | Fix logic |
bfb26d4 (-67) | Matthias Krack | Check first if file exists | ||
58e3e09 (-68) | OK | correct: 4195 / 4195; 10min | Cristian Le | fedora: Optimize builds (#3268) |
30f14bb (-69) | OK | correct: 4195 / 4195; 10min | 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) | OK | correct: 4195 / 4195; 10min | Cristian Le | Update spack spglib |
bc51660 (-75) | Cristian Le | Use upstream spglib interface | ||
e73a9c7 (-76) | OK | correct: 4195 / 4195; 10min | BelizSertcan | Improve element comparison in reftraj |
7e88900 (-77) | OK | correct: 4193 / 4193; 10min | Rocco Meli | Upgrade to DLA-Future 0.4.0 |
0de0cc2 (-78) | OK | correct: 4193 / 4193; 10min | Matthias Krack | Change build type for spglib from Release to RelWithDebInfo |
a9c8be5 (-79) | Matthias Krack | CMake 3.28.1 -> 3.29.0 | ||
330c21a (-80) | OK | correct: 4193 / 4193; 10min | Mia Schambeck | Fix spectral function for evGW0 |
e998838 (-81) | OK | correct: 4193 / 4193; 10min | Taillefumier Mathieu | [PWDFT] Print the free energy (#3336) |
f7c1873 (-82) | OK | correct: 4193 / 4193; 10min | Max Graml | BSE: Fix conventions |
e3caab8 (-83) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Adjust 5 regtests |
05e7fda (-84) | OK | correct: 4193 / 4193; 10min | Max Graml | Add methods section for Bethe-Salpeter |
719f941 (-85) | OK | correct: 4193 / 4193; 11min | Mathieu Taillefumier | [cmake] Fix a typo |
ffcbeb7 (-86) | OK | correct: 4193 / 4193; 9min | dependabot[bot] | Bump black from 23.11.0 to 24.3.0 in /tools/precommit |
0cb0118 (-87) | OK | correct: 4193 / 4193; 10min | 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: 4193 / 4193; 10min | Hans Pabst | DBM: introduced OpenCL support (#3321) |
b59d163 (-91) | OK | correct: 4193 / 4193; 10min | Hans Pabst | Legacy build_dbcsr cleanup (#3319) |
ae6dcbd (-92) | OK | correct: 4193 / 4193; 10min | Juerg Hutter | TDDFT State Following (#3320) |
14aa9ca (-93) | OK | correct: 4193 / 4193; 10min | Alfio Lazzaro | Update DBCSR |
4b070db (-94) | OK | correct: 4193 / 4193; 10min | Hans Pabst | Offload: support OpenCL |
5f6c7e9 (-95) | OK | correct: 4193 / 4193; 10min | Matthias Krack | Tiled-MM v2.2 -> v2.3 |
cebb65e (-96) | OK | correct: 4193 / 4193; 10min | Matthias Krack | OpenBLAS 0.3.25 -> 0.3.26 |
5975982 (-97) | OK | correct: 4193 / 4193; 10min | 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: 4193 / 4193; 10min | Hans Pabst | DBM: introduced command line options for miniapp and adjusted some code format |
990486a (-103) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Fix deadlock in build_core_ppnl |
2814a74 (-104) | OK | correct: 4193 / 4193; 10min | Ole Schütt | BSE: Fix conventions |
183cd10 (-105) | OK | correct: 4193 / 4193; 10min | Ole Schütt | Disable ELPA for tests/QS/regtest-almo-2/ion-pair.inp |
6a30819 (-106) | FAILED | correct: 4192 / 4193; failed: 1; 12min | Max Graml | Bethe Salpeter equation for molecules (#3308) |
cdee4f2 (-107) | FAILED | correct: 4190 / 4191; failed: 1; 12min | Matthias Krack | Include SpLA lib explicitly |
8976884 (-108) | FAILED | correct: 4190 / 4191; failed: 1; 12min | Juerg Hutter | Remove auto basis option for ADMM (#3307) |
2204749 (-109) | FAILED | correct: 4190 / 4191; failed: 1; 12min | marcella | bug fix in reading a repeated input keyword (#3304) |
dca71f4 (-110) | FAILED | correct: 4190 / 4191; failed: 1; 13min | Juerg Hutter | Improve TDDFPT output for MD and state following (#3302) |
0833382 (-111) | FAILED | correct: 4190 / 4191; failed: 1; 13min | marcella | projection on reference in RTP (#3298) |
dd7ddc2 (-112) | FAILED | correct: 4190 / 4191; failed: 1; 12min | Juerg Hutter | Bug fix tapering function for HFX LR (#3300) |
8b9dca2 (-113) | FAILED | correct: 4190 / 4191; failed: 1; 13min | Andre Borrfors | fixed typo in density print key |
9dbc35b (-114) | FAILED | correct: 4190 / 4191; failed: 1; 12min | BelizSertcan | option to change the unit of HFXLR cutoff radius (#3295) |
38a20dc (-115) | FAILED | correct: 4190 / 4191; failed: 1; 12min | 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: 4188 / 4189; failed: 1; 13min | Hans Pabst | Fixed some typos in code comments and abort messages |
17b9f55 (-118) | Hans Pabst | Make use of SIMD directives | ||
b664c11 (-119) | FAILED | correct: 4188 / 4189; failed: 1; 13min | 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) | FAILED | correct: 4188 / 4189; failed: 1; 12min | Hans Pabst | Avoid invariant hash-calculation. |
904d571 (-124) | FAILED | correct: 4188 / 4189; failed: 1; 12min | Juerg Hutter | Primitives for MinBas expansion can be set in input (#3288) |
45cb7bc (-125) | FAILED | correct: 4188 / 4189; failed: 1; 12min | Andre Borrfors | add option to ignore core charge when printing density cube |
613b517 (-126) | FAILED | correct: 4188 / 4189; failed: 1; 12min | Ole Schütt | Manual: Update description of xc section |
39e565f (-127) | FAILED | correct: 4188 / 4189; failed: 1; 13min | 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: 4189 / 4189; 10min | Ole Schütt | Fist: Fix segfault for systems without dihedrals |
0f47048 (-131) | Ole Schütt | Manual: Create folder for Optical Spectroscopy | ||
143fc55 (-132) | OK | correct: 4188 / 4188; 11min | Ole Schütt | Manual: Create folder for Hartree-Fock Exchange |
4c9fa10 (-133) | OK | correct: 4188 / 4188; 10min | 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: 4188 / 4188; 10min | Juerg Hutter | Stop calculation if nl-vdW functionals are requested for Energy Correction (#3278) |
47690d8 (-138) | OK | correct: 4188 / 4188; 10min | Juerg Hutter | Uncontracted basis option for HFXSR (#3276) |
d3f223a (-139) | OK | correct: 4187 / 4187; 9min | Matthias Krack | cp2k -> cp2k_shell |
3c67c05 (-140) | Matthias Krack | New ASE config file syntax and default name | ||
5657867 (-141) | OK | correct: 4187 / 4187; 10min | Juerg Hutter | TDA Kernel methods (#3273) |
7d0f9bf (-142) | OK | correct: 4185 / 4185; 10min | Rocco Meli | Use computed eigenvectors instead of required eigenvectors to determine ScaLAPACK fallback (#3270) |
41a4030 (-143) | OK | correct: 4185 / 4185; 10min | Frederick Stein | Fix conventions (#3272) |
728ff8f (-144) | OK | correct: 4185 / 4185; 10min | Matthias Krack | Line length shortened |
ac3fa93 (-145) | Matthias Krack | Code simplified and hint added | ||
7eeddba (-146) | OK | correct: 4185 / 4185; 10min | 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: 4185 / 4185; 11min | Juerg Hutter | Ge-At MOLOPT UZH basis sets update (#3266) |
e2c8b65 (-158) | OK | correct: 4185 / 4185; 11min | Mathieu Taillefumier | [SIRIUS] fix invalid memory access |
99544d1 (-159) | OK | correct: 4185 / 4185; 10min | Juerg Hutter | Current (#3264) |
38c209c (-160) | OK | correct: 4185 / 4185; 10min | Juerg Hutter | Update README.md |
14e4311 (-161) | OK | correct: 4185 / 4185; 10min | Andre Borrfors | added print key for RTP/EMD energy components |
5b318d8 (-162) | OK | correct: 4185 / 4185; 10min | Taillefumier Mathieu | Fix uninitialized variable (#3261) |
26e5994 (-163) | OK | correct: 4184 / 4184; 9min | Matthias Krack | Fix arch file (add HDF5 explicitly) |
577b676 (-164) | OK | correct: 4184 / 4184; 10min | Matthias Krack | Revert #3247 |
224389f (-165) | OK | correct: 4184 / 4184; 11min | Matthias Krack | Adapt tolerances for testing |
0f1b82f (-166) | OK | correct: 4184 / 4184; 10min | Rocco Meli | fix cmake relwithdebinfo build |
94016fe (-167) | OK | correct: 4184 / 4184; 10min | Ole Schütt | Manual: Add links to RI-HFX page |
8dc197e (-168) | OK | correct: 4184 / 4184; 10min | Ole Schütt | Docker: Fix i-PI test |
a1add34 (-169) | OK | correct: 4184 / 4184; 10min | Matthias Krack | Accelerate slow tests; add debug tags in output |
3fb1386 (-170) | OK | correct: 4184 / 4184; 11min | Matthias Krack | Include DeePMD into testing |
1aa3ad7 (-171) | OK | correct: 4184 / 4184; 11min | Matthias Krack | Drop testing of Sirius on Piz Daint (daint-gpu) |
8d2419c (-172) | OK | correct: 4184 / 4184; 10min | Ole Schütt | MPI: Remove CONTIGUOUS from mp_free_mem to work around Flang bug |
b8aa4e1 (-173) | OK | correct: 4184 / 4184; 10min | abussy | Low-scaling post-HF documentation |
f924fb4 (-174) | abussy | Fix minor RI-HFX forces bug | ||
aa911b9 (-175) | OK | correct: 4184 / 4184; 11min | Juerg Hutter | Enable density matrix and KS matrix output in DFTB/xTB (#3240) |
0e1ed63 (-176) | OK | correct: 4184 / 4184; 11min | Matthias Krack | Update reference values |
f016af2 (-177) | Matthias Krack | Do not change occupied MOs before printout | ||
d90c47c (-178) | FAILED | correct: 4183 / 4184; wrong: 1; 10min | abussy | RI-HFX (incl. k-points) docs/tuto |
d6c1e18 (-179) | OK | correct: 4184 / 4184; 11min | robinzyb | update CP2K arch file with deepmd for Piz Daint, CSCS, GPU partition |
3754164 (-180) | OK | correct: 4184 / 4184; 10min | Matthias Krack | Adapt tolerance |
bfded9a (-181) | OK | correct: 4184 / 4184; 10min | Ole Schütt | Toolchain: Add leak suppression for DeePMD |
22538ec (-182) | OK | correct: 4184 / 4184; 11min | Matthias Krack | Print virtual orbital information with OT only after SCF convergence |
d9ee689 (-183) | OK | correct: 4184 / 4184; 11min | abussy | TDDFPT forces regtest update |
0907a84 (-184) | OK | correct: 4184 / 4184; 10min | Matthias Krack | Update reference values |
3e3e97b (-185) | Matthias Krack | Fix #3217 (printout of eigenvalues and eigenvectors for unoccupied orbitals with OT) | ||
d6703fd (-186) | OK | correct: 4184 / 4184; 10min | abussy | Tighten TDDFPT force regtest input params |
8394fc1 (-187) | OK | correct: 4184 / 4184; 10min | abussy | Updated ref values for HFX response forces |
1f648ed (-188) | Hsiaoyi Tsai | fix overlap derivatives (#3225) | ||
a32efcc (-189) | FAILED | correct: 4183 / 4184; wrong: 1; 10min | Juerg Hutter | Update regtests (#3226) |
bde1f30 (-190) | abussy | Clarify RI-HFXk input | ||
e1e5a3e (-191) | FAILED | correct: 4181 / 4184; wrong: 3; 10min | Matthias Krack | Apply default indentation |
6b6e172 (-192) | Matthias Krack | Revise file extensions, use template as test input | ||
f76adae (-193) | FAILED | correct: 4181 / 4183; wrong: 2; 11min | Matthias Krack | Indent @-directives and set them upercase |
233cc04 (-194) | FAILED | correct: 4180 / 4183; wrong: 3; 10min | Juerg Hutter | Bug fix screening in hfx_derivatives (#3221) |
54edd9b (-195) | OK | correct: 4183 / 4183; 10min | Matthias Krack | Update arch files for SIRIUS 7.5.2 |
dcfa1d5 (-196) | FAILED | correct: 4177 / 4183; failed: 6; 10min | 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) | FAILED | correct: 4173 / 4179; failed: 6; 10min | Frederick Stein | Update OpenMPI (#3216) |
6e730ce (-200) | FAILED | correct: 4173 / 4179; failed: 6; 10min | Taillefumier Mathieu | PWDFT: Print the band gap and total energy |
75a566c (-201) | OK | correct: 4179 / 4179; 9min | 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) | OK | correct: 4179 / 4179; 11min | Orion Poplawski | Allow setting CP2K_DATA_DIR |
1f31a16 (-207) | OK | correct: 4179 / 4179; 9min | dependabot[bot] | precommit: Bump jinja2 from 3.1.2 to 3.1.3 |
45e4a22 (-208) | OK | correct: 4179 / 4179; 10min | Futaki Haduki | Manual: Add DeePMD-kit documentation |
d73a108 (-209) | Matthias Krack | Highlight section and keyword names with hyphens too | ||
48d3695 (-210) | OK | correct: 4179 / 4179; 10min | abussy | ECP nuclear gradients |
644f5a7 (-211) | OK | correct: 4176 / 4176; 11min | Sergey Chulkov | External potential: Do not re-parse potential function at each grid-point |
8485e0d (-212) | OK | correct: 4176 / 4176; 10min | Jan-Robert Vogt | TDDFT+SOC: Fix oscillator strength within length and velocity representation |
9220113 (-213) | OK | correct: 4176 / 4176; 10min | Ole Schütt | Manual: Prepare for new GW / BSE page |
9e76ba5 (-214) | OK | correct: 4176 / 4176; 10min | 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) | abussy | Enable compilation without deepmd (unused arguments) | ||
38b08aa (-218) | OK | correct: 4176 / 4176; 10min | Juerg Hutter | Bug fix for parallel runs: state following with ADDED_MOS (#3199) |
969d126 (-219) | OK | correct: 4176 / 4176; 10min | Futaki Haduki | Add support for DeePMD |
0904149 (-220) | OK | correct: 4176 / 4176; 10min | Ole Schütt | Increase development version after 2024.1 release |
b4a17a5 (-221) | OK | correct: 4176 / 4176; 10min | Ole Schütt | update to 2024 |
c078969 (-222) | OK | correct: 4176 / 4176; 10min | Ole Schütt | Manual: Touch up page names and titles |
8a6106c (-223) | Ole Schütt | Add missing initializer to post_scf_bandstructure_type | ||
da658c2 (-224) | OK | correct: 4176 / 4176; 10min | Ole Schütt | Docker: Add workaround for pika thread binding |
94ac44b (-225) | Ole Schütt | Regtesting: Use --bind-to none by default | ||
bf6c9a4 (-226) | OK | correct: 4176 / 4176; 10min | Jan Wilhelm | Print LDOS in units of 1/(eV*Å^2) (LDOS is integrated in z direction) |
ad61d0f (-227) | OK | correct: 4176 / 4176; 10min | Matthias Krack | Update benchmark input (suppress abort) |
d8a4189 (-228) | OK | correct: 4176 / 4176; 10min | Rocco Meli | Docker: Speedup Spack build |
afdde75 (-229) | Rocco Meli | cleanup old spack dockerfiles | ||
fdb0e7a (-230) | OK | correct: 4176 / 4176; 10min | abussy | Clearer ECP gradient abort messages |
7123f6c (-231) | OK | correct: 4176 / 4176; 10min | Matthias Krack | OpenBLAS 0.3.24 -> 0.3.25 |
5e85b02 (-232) | OK | correct: 4176 / 4176; 10min | Matthias Krack | CMake 3.27.6 -> 3.28.1 |
9dc6857 (-233) | OK | correct: 4176 / 4176; 10min | Ole Schütt | Add 2b6ea5 to .git-blame-ignore-revs |
7614ada (-234) | OK | correct: 4176 / 4176; 11min | abussy | Fix simplified ADMM input |
2b6ea54 (-235) | OK | correct: 4176 / 4176; 10min | 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) | OK | correct: 4176 / 4176; 10min | Rocco Meli | Add experimental support for DLA-Future eigensolver |
6157caa (-240) | OK | correct: 4176 / 4176; 10min | 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: 4176 / 4176; 10min | abussy | Put libgrpp calls in OMP CRITICAL |
0dfeee1 (-243) | OK | correct: 4176 / 4176; 11min | Ole Schütt | Drop support for NDEBUG |
49d8227 (-244) | FAILED | correct: 4175 / 4176; failed: 1; 10min | Taillefumier Mathieu | Offload: Add support for MI300 and unified memory |
9ae2c5d (-245) | FAILED | correct: 4175 / 4176; failed: 1; 11min | Matthias Krack | Switch to latest LIBGRPP version |
c75b508 (-246) | OK | correct: 4176 / 4176; 10min | Matthias Krack | Ignore SCF convergence failure for H2O benchmark |
459954f (-247) | Matthias Krack | Format Quickstep H2O benchmark input files | ||
c6730e7 (-248) | OK | correct: 4176 / 4176; 10min | Matthias Krack | Fix toolchain rebuild of libgrpp |
53bf319 (-249) | FAILED | Compilation failed | Matthias Krack | Update Piz Daint arch files (add libgrpp) |
939f964 (-250) | Frederick Stein | QMMM: Fix typos (#3166) | ||
d9b93e4 (-251) | FAILED | Compilation failed | abussy | Fix libgrpp coding convention dashboard |
c39adb1 (-252) | OK | correct: 4176 / 4176; 10min | Andre Borrfors | small fix to printing E_DENSITY_CUBE%TOTAL_DENSITY |
cddf796 (-253) | OK | correct: 4176 / 4176; 10min | Matthias Krack | Update vim syntax file: include all alias names for keywords |
d0d3542 (-254) | OK | correct: 4176 / 4176; 10min | Matthias Krack | Update Darwin arch files (add libgrpp) |
7d8e3fb (-255) | OK | correct: 4176 / 4176; 10min | Ole Schütt | MC: Make code less depend on the order of input sections |
472c987 (-256) | OK | correct: 4176 / 4176; 10min | Matthias Krack | Update vim syntax file generation |
47e8414 (-257) | OK | correct: 4176 / 4176; 11min | Ole Schütt | Docker: Copy logs into artifacts after failure |
530e040 (-258) | FAILED | correct: 4175 / 4176; failed: 1; 10min | abussy | Minor cosmetic changes |
9f05a6a (-259) | OK | correct: 4176 / 4176; 10min | Matthias Krack | Update arch files: add libgrpp |
f1c1858 (-260) | OK | correct: 4173 / 4173; 10min | Matthias Krack | Exclude libgrpp from gcc8 test |
b7f057d (-261) | OK | correct: 4173 / 4173; 10min | Matthias Krack | Ignore SCF convergence for the new ECP test inputs |
5725017 (-262) | Matthias Krack | Relax SCF convergence threshold | ||
6292a7e (-263) | FAILED | correct: 4172 / 4173; failed: 1; 10min | 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: 4174 / 4174; 11min | 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) | OK | correct: 4174 / 4174; 10min | Ole Schütt | Manual: Add sub-directories to methods section |
85135fe (-277) | OK | correct: 4174 / 4174; 10min | Ole Schütt | Docker: Install dependencies for CMake test via Spack |
f5d7817 (-278) | OK | correct: 4174 / 4174; 10min | Juerg Hutter | Energy decomposition:wq (#3146) |
b263019 (-279) | OK | correct: 4173 / 4173; 10min | 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) | OK | correct: 4171 / 4171; 10min | Ole Schütt | Adjust tolerance of QS/regtest-tddfpt-admm/h2o_a04.inp |
845a3ae (-284) | FAILED | correct: 4170 / 4171; wrong: 1; 9min | Juerg Hutter | Initial guess: skip atomic calculation for ghost atoms (#3136) |
443e0b3 (-285) | FAILED | correct: 4170 / 4171; wrong: 1; 10min | Ole Schütt | Docker: Workaround Intel's expired key |
6a339c0 (-286) | FAILED | correct: 4170 / 4171; wrong: 1; 10min | Ole Schütt | Manual: Add default unit to keywords |
d00e628 (-287) | Ole Schütt | Manual: Fix code blocks | ||
70cdbe9 (-288) | FAILED | correct: 4170 / 4171; wrong: 1; 10min | Jan Wilhelm | periodic G0W0+SOC also for open-shell |
0b3f9b5 (-289) | FAILED | correct: 4169 / 4170; wrong: 1; 10min | Juerg Hutter | Fix Convention Violations (#3133) |
bbd14a5 (-290) | FAILED | correct: 4169 / 4170; wrong: 1; 10min | Juerg Hutter | SGP Potential refactoring (#3129) |
8529b7e (-291) | FAILED | correct: 4169 / 4170; wrong: 1; 10min | Ole Schütt | DBM: Avoid calling dgemm on zero-sized blocks |
5966127 (-292) | Jan Wilhelm | open-shell periodic GW (#3125) | ||
71ab6ed (-293) | FAILED | correct: 4167 / 4168; wrong: 1; 9min | Ole Schütt | precommit: Fix Python 3.6 incompatibility |
662b2c6 (-294) | FAILED | correct: 4166 / 4168; wrong: 2; 10min | Juerg Hutter | Remove debug code and CONTIGUOUS argument, update regtests (#3124) |
183bfa0 (-295) | FAILED | correct: 4167 / 4168; wrong: 1; 10min | Rocco Meli | Explicitly initialize HIP/CUDA before MPI |
65a7a05 (-296) | FAILED | correct: 4167 / 4168; wrong: 1; 9min | 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: 4168 / 4168; 10min | 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) | OK | correct: 4168 / 4168; 10min | Juerg Hutter | ADMM: input(short cuts) and output(write info to output) (#3118) |
79e6028 (-308) | OK | correct: 4163 / 4163; 9min | 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: 4161 / 4161; 10min | Juerg Hutter | Bug fix Mixed GPW/GAPW TDDFPT forces (#3116) |
9e23118 (-314) | OK | correct: 4161 / 4161; 11min | Rocco Meli | Fix FFTW3 from MKL usage |
77c1cb7 (-315) | OK | correct: 4161 / 4161; 9min | Juerg Hutter | TDDFPT GAPW forces: fix erroneous change (#3114) |
eb5c80b (-316) | OK | correct: 4160 / 4160; 10min | Juerg Hutter | GAPW TDDFPT Forces: bug fix in fxc term (#3112) |
8cac2ee (-317) | OK | correct: 4160 / 4160; 9min | Matthias Krack | Relocate check to make it independent of the chosen print level |
c074904 (-318) | FAILED | correct: 4159 / 4160; wrong: 1; 9min | Juerg Hutter | TDDFPT forces for mixed GAPW/GPW (#3110) |
4431302 (-319) | OK | correct: 4157 / 4157; 10min | Ole Schütt | precommit: Wrap Markdown lines after 100 characters |
090ed75 (-320) | Ole Schütt | precommit: Add mdformat-myst and upgrade package | ||
e3caab9 (-321) | OK | correct: 4157 / 4157; 10min | Ole Schütt | precommit: Fix Dockerfile |
bfa4778 (-322) | OK | correct: 4157 / 4157; 9min | Frederick Stein | PW: Bind functions to objects, remove reference counting from pw_poisson_type (#3106) |
1df1199 (-323) | OK | correct: 4157 / 4157; 10min | Frederick Stein | PW: Remove module pw/fast in favor of more generic copy routines (#3105) |
ac71c10 (-324) | OK | correct: 4157 / 4157; 10min | Matthias Krack | Build plumed with all modules by default |
14576fc (-325) | OK | correct: 4157 / 4157; 10min | BelizSertcan | create TDDFPT%LINRES section (#3101) |
2f34a03 (-326) | Juerg Hutter | Another update of BASIS_MOLOPT_LnPP2 (#3102) | ||
164be73 (-327) | OK | correct: 4157 / 4157; 9min | Juerg Hutter | Correct LnPP2 Basis sets. Some typos corrected Jun-Bo Lu (#3100) |
44ddd71 (-328) | OK | correct: 4157 / 4157; 9min | abussy | KP-RI-HFX| minor communication optimization for large systems |
c510cb5 (-329) | OK | correct: 4157 / 4157; 10min | Matthias Krack | Update dashboard |
a01af14 (-330) | OK | correct: 4157 / 4157; 10min | 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: 4157 / 4157; 10min | Juerg Hutter | GAPW TDDFPT Forces: bug fix in fxc term (#3094) |
f7981f7 (-334) | OK | correct: 4157 / 4157; 10min | Matthias Krack | Remove SINGLE_PRECISION_MATRICES keyword |
aecd330 (-335) | OK | correct: 4165 / 4165; 10min | 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) | OK | correct: 4165 / 4165; 10min | tsaihsiaoyi | fix SIRIUS scripts for different sed on Darwin |
ac343fd (-338) | OK | correct: 4165 / 4165; 10min | 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: 4162 / 4162; 9min | Orion Poplawski | Allow setting CMAKE_INSTALL_Fortran_MODULES |
ab8d590 (-341) | OK | correct: 4162 / 4162; 9min | Ole Schütt | precommit: Use Python venv |
f866722 (-342) | Ole Schütt | Fix Python 3.12 warnings | ||
ecebeaa (-343) | OK | correct: 4162 / 4162; 10min | Ole Schütt | Adjust tolerance of QS/regtest-hfx/H2O-hfx-emd.inp |
2746553 (-344) | OK | correct: 4162 / 4162; 11min | Ole Schütt | Docker: Remove old prod files |
86d4301 (-345) | Ole Schütt | Docker: Add CI-trigger for docs | ||
667ecb8 (-346) | FAILED | correct: 4161 / 4162; wrong: 1; 10min | Guillaume Le Breton | VG for EMD |
b95f545 (-347) | Frederick Stein | Active space: Implement ERI calculation using half-transformed integrals (#3082) | ||
4b4a740 (-348) | OK | correct: 4143 / 4143; 11min | Matthias Krack | Production docker files moved to new repository https://github.com/cp2k/cp2k-containers |
2e9ae7a (-349) | OK | correct: 4143 / 4143; 11min | Taillefumier Mathieu | Docker files for spack stack |
c03a135 (-350) | OK | correct: 4143 / 4143; 11min | Ole Schütt | Manual: Add special treatment for XC_FUNCTIONAL sections |
73d5172 (-351) | Ole Schütt | Manual: Remove doctrees and sources from artifacts | ||
f4ae0b7 (-352) | OK | correct: 4143 / 4143; 11min | Orion Poplawski | Allow setting CP2K_CMAKE_SUFFIX to append to __cp2k_cmake_name |
61cc8ba (-353) | OK | correct: 4143 / 4143; 11min | Rocco Meli | Allow usage of wrapper script when running regression tests with MPI |
b3b72e1 (-354) | OK | correct: 4143 / 4143; 10min | Jan Wilhelm | Latex formulae in input description, remove 2 keywords |
b1e573e (-355) | OK | correct: 4143 / 4143; 11min | dependabot[bot] | Bump werkzeug from 2.3.3 to 3.0.1 in /tools/precommit |
ed1be9b (-356) | OK | correct: 4143 / 4143; 11min | 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) | OK | correct: 4143 / 4143; 10min | Taillefumier Mathieu | Use MKL implementation of fftw3 by default when mkl is found |
01090eb (-360) | OK | correct: 4143 / 4143; 11min | Rocco Meli | Fix documentation for ELPA_FORCE_REDISTRIBUTE |
9df73a8 (-361) | OK | correct: 4143 / 4143; 10min | Rocco Meli | Fix CMake test command message |
03ec598 (-362) | OK | correct: 4143 / 4143; 11min | Ole Schuett | Docker: Add trigger_path to cmake target |
aa8cc80 (-363) | OK | correct: 4143 / 4143; 10min | Ole Schütt | Docker: Add regtests to CMake test |
b85a701 (-364) | OK | correct: 4143 / 4143; 10min | Rocco Meli | Fix MPI_F08 in CMake |
d66e3bd (-365) | OK | correct: 4143 / 4143; 9min | 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) | OK | correct: 4143 / 4143; 11min | Matthias Krack | Fix docs |
f6f3144 (-370) | OK | correct: 4143 / 4143; 9min | Matthias Krack | Stabilise MD extrapolation tests 4 and 7 |
a7a5de3 (-371) | OK | correct: 4143 / 4143; 9min | Matthias Krack | Add description for CUDA |
a3a2b52 (-372) | OK | correct: 4143 / 4143; 11min | Matthias Krack | Update README.md |
1a41a8b (-373) | OK | correct: 4143 / 4143; 10min | 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) | OK | correct: 4143 / 4143; 10min | Jan Wilhelm | new file "BASIS_PERIODIC_GW" for Gaussian basis sets optimized for periodic GW calculations (#3052) |
305ec33 (-382) | OK | correct: 4143 / 4143; 10min | Matthias Krack | Filter invalid combinations |
d53834f (-383) | OK | correct: 4143 / 4143; 10min | abussy | KP-RI-HFX| minor bug fix |
715739a (-384) | hforbert | Helium-Solute NNP for interaction [cschran/lduran/hforbert] (#3043) | ||
54ae6c8 (-385) | OK | correct: 4142 / 4142; 10min | Matthias Krack | Fix line break |
fa3fd87 (-386) | Matthias Krack | Production docker files using CUDA and Intel | ||
60a40e8 (-387) | OK | correct: 4142 / 4142; 11min | 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: 4141 / 4141; 12min | Juerg Hutter | IBO localization update, bug fix in fm lapack routines (#3042) |
d5cf19b (-392) | OK | correct: 4140 / 4140; 10min | Frederick Stein | Accelerate calculation of ERIs for active space calculations (#3040) |
cd93926 (-393) | FAILED | correct: 4139 / 4140; wrong: 1; 10min | Matthias Krack | Remove redundant package from list |
0735bf4 (-394) | OK | correct: 4140 / 4140; 11min | Juerg Hutter | Bug fix for TDDFT Triplet states with libxc functionals (#3032) |
5db0f86 (-395) | OK | correct: 4140 / 4140; 10min | abussy | Specify units in HFX%INTERACTION_POTENTIAL input |
737e746 (-396) | OK | correct: 4140 / 4140; 11min | Ole Schuett | RTP: Fix line truncation |
a449e67 (-397) | OK | correct: 4140 / 4140; 10min | Matthias Krack | Fix quotes; install OpenMPI |
d9436a0 (-398) | Matthias Krack | Generate also production docker files for Intel | ||
6a02f61 (-399) | OK | correct: 4140 / 4140; 10min | glb96 | fixing the core H for EMD |
188e445 (-400) | Guillaume Le Breton | Projection for EMD | ||
27cc8e4 (-401) | OK | correct: 4139 / 4139; 10min | Matthias Krack | Add missing package |
53a226a (-402) | OK | correct: 4139 / 4139; 9min | Matthias Krack | Update arch file |
689583f (-403) | Matthias Krack | Use FFTW libary from homebrew | ||
19fdd64 (-404) | OK | correct: 4139 / 4139; 11min | abussy | Fix Dashboard (PSI, Merlin) |
1de2ab9 (-405) | FAILED | correct: 4138 / 4139; wrong: 1; 10min | abussy | RI-HFX| Some optimization |
9a6ee7d (-406) | OK | correct: 4139 / 4139; 9min | Matthias Krack | Update Darwin arch files |
bc0d893 (-407) | OK | correct: 4139 / 4139; 9min | Juerg Hutter | ED: updates (#3022) |
1e516df (-408) | OK | correct: 4136 / 4136; 11min | abussy | KP-RI-HFX| More optimization |
5b73edf (-409) | OK | correct: 4136 / 4136; 9min | Matthias Krack | Try update HDF5 1.12.0 -> 1.14.2 |
21eaee0 (-410) | OK | correct: 4136 / 4136; 10min | Juerg Hutter | Bug fix: GAPW TDDFPT Triplets with ADMM/XC-correction kernel (#3018) |
cc008e2 (-411) | OK | correct: 4136 / 4136; 10min | Ole Schütt | Docker: Upgrade to Mypy 1.5.1 |
b0315a0 (-412) | Ole Schütt | Dashboard: Fix type annotations | ||
7c90856 (-413) | OK | correct: 4136 / 4136; 10min | Ole Schuett | Add precommit check for spaces in multi-line strings |
baebecf (-414) | OK | correct: 4136 / 4136; 10min | JWilhelm | remove gw_types.F which is not needed any more |
3c55af5 (-415) | OK | correct: 4136 / 4136; 9min | Juerg Hutter | Bug fix for TDDFPT-ADMM-GAPW-Xcorrection forces (#3012) |
fb5fecc (-416) | OK | correct: 4136 / 4136; 9min | Juerg Hutter | TDDFPT GAPW (#3011) |
fc165b5 (-417) | OK | correct: 4136 / 4136; 11min | Taillefumier Mathieu | [cmake] More modern ways to use cmake (partially) |
e4f5572 (-418) | OK | correct: 4136 / 4136; 10min | glb96 | Update WFN_MIX and RTP |
263bc55 (-419) | OK | correct: 4132 / 4132; 9min | Matthias Krack | Consider move of do_regtest.py for master |
04dd428 (-420) | Ole Schütt | Move do_regtest.py into tests dir | ||
c94756d (-421) | OK | correct: 4132 / 4132; 10min | abussy | KP-RI-HFX| Minor performance optimization |
ec59616 (-422) | OK | correct: 4132 / 4132; 10min | BelizSertcan | HFX warning for KS sparsity (#3006) |
2bd8311 (-423) | OK | correct: 4132 / 4132; 9min | Jan Wilhelm | Add initializers to post_scf_bandstructure_types.F |
dfc5650 (-424) | OK | correct: 4132 / 4132; 11min | Matthias Krack | GCC 13.1.0 -> 13.2.0 |
8e56853 (-425) | OK | correct: 4132 / 4132; 10min | 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) | OK | correct: 4132 / 4132; 10min | Matthias Krack | Update arch files |
6a2264c (-428) | OK | correct: 4132 / 4132; 10min | Jan Wilhelm | high-level routines for SOC; bandstructure, PDOS, local bandgap for G0W0/SOC |
6636911 (-429) | OK | correct: 4128 / 4128; 10min | Ole Schütt | Docker: Make ASE test temp files available as artifacts |
e26bbca (-430) | OK | correct: 4128 / 4128; 10min | abussy | RI-HFX for K-points (with gradients and ADMM) |
aacccca (-431) | OK | correct: 4103 / 4103; 10min | Ole Schütt | DBM: Fix support for zero sized blocks |
00bd377 (-432) | OK | correct: 4101 / 4101; 10min | 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: 4101 / 4101; 9min | Matthias Krack | PLUMED 2.8.2 -> 2.9.0 |
b3b5e33 (-435) | Orion Poplawski | Honor initial CMAKE_Fortran_FLAGS/FFLAGS | ||
92e6ae6 (-436) | OK | correct: 4101 / 4101; 10min | Frederick Stein | Fix initialization issue with GCC8 and GCC9.3 (#2988) |
0473348 (-437) | OK | correct: 4101 / 4101; 10min | 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: 4099 / 4099; 10min | Matthias Krack | Add missing initialisations detected by the Intel compiler |
a7e2fa4 (-443) | OK | correct: 4099 / 4099; 10min | Matthias Krack | Fix conventions |
e72bf4c (-444) | OK | correct: 4099 / 4099; 10min | 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) | OK | correct: 4097 / 4097; 10min | Frederick Stein | Fix TDDFPT restart (#2975) |
e428996 (-447) | OK | correct: 4096 / 4096; 10min | Matthias Krack | Fix forces output with REFTRAJ |
1f99e25 (-448) | OK | correct: 4096 / 4096; 9min | Tianxiang Wang | Fix the error that the allocatable attribute globenv%gaussian_rng_stream is not allocated |
de3ba62 (-449) | OK | correct: 4096 / 4096; 9min | Frederick Stein | Workaround missing findloc function if GCC8 is used (#2972) |
3bcd6e6 (-450) | OK | correct: 4096 / 4096; 10min | Mia Schambeck | Fix crash when using GW without calculating the spec |
a72b41a (-451) | Matthias Krack | Suppress convention | ||
185b7b6 (-452) | FAILED | correct: 4074 / 4096; failed: 22; 9min | Ole Schütt | Dashboard: Add README |
1788578 (-453) | FAILED | correct: 4074 / 4096; failed: 22; 9min | glb96 | Fix occ nbr |
b75a783 (-454) | FAILED | correct: 4074 / 4096; failed: 22; 10min | Ole Schütt | Dashboard: Move weekly tests to the bottom |
de3948f (-455) | FAILED | correct: 4074 / 4096; failed: 22; 10min | FX Coudert | Darwin: libint2 requires -lstdc++ flag (#2966) |
5cf5c9b (-456) | FAILED | correct: 4074 / 4096; failed: 22; 9min | Mia Schambeck | Add printing of spectral functions in GW codes |
edf7f2f (-457) | OK | correct: 4096 / 4096; 10min | Matthias Krack | Also log the reading of wfn restart files (#2960) |
f67586f (-458) | OK | correct: 4096 / 4096; 10min | 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) | OK | correct: 4096 / 4096; 10min | Ole Schütt | Dashboard: Reduce cadence of expensive tests |
a647768 (-462) | OK | correct: 4096 / 4096; 10min | Matthias Krack | Fix target CPU for OpenBLAS build on AMD Zen |
6aa93c4 (-463) | OK | correct: 4096 / 4096; 10min | 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: 4096 / 4096; 9min | 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) | FAILED | Compilation failed | Stefano Battaglia | Fix compilation errors without HDF5 library (#2947) |
0f474a8 (-471) | FAILED | Compilation failed | Matthias Krack | Fix replication of Intel compiler flags |
0a8eaf6 (-472) | FAILED | Compilation failed | Frederick Stein | Use routines in pw_methods for some standard grid operations (#2939) |
cd366a4 (-473) | FAILED | Compilation failed | Stefano Battaglia | Long-range quantum computing (WF) in short-range DFT embedding (#2924) |
ce4b592 (-474) | OK | correct: 4096 / 4096; 10min | Matthias Krack | Make functional selection case insensitive |
992aa92 (-475) | OK | correct: 4096 / 4096; 9min | Matthias Krack | Fix for Intel compiler (suppress OpenMP for loop) |
73942e2 (-476) | Matthias Krack | Fix for Intel compiler (suppress OpenMP for loop) | ||
118b17c (-477) | OK | correct: 4096 / 4096; 10min | Juerg Hutter | GAPW_XC : TDDFT forces (#2940) |
069eaf4 (-478) | OK | correct: 4096 / 4096; 9min | Juerg Hutter | GAPW TDDFPT more bug fixes (#2937) |
5d7e5d7 (-479) | OK | correct: 4094 / 4094; 10min | Matthias Krack | Fix some INTENT attributes, remove unused variables |
48569ea (-480) | OK | correct: 4094 / 4094; 10min | 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) | OK | correct: 4094 / 4094; 10min | Matthias Krack | Fix brackets (#2935) |
1ba8f62 (-483) | OK | correct: 4094 / 4094; 10min | Jan Wilhelm | Initialize integers |
19cf196 (-484) | OK | correct: 4094 / 4094; 10min | Juerg Hutter | New Benchmark (small/medium) for different types of functionals (#2934) |
e709bc9 (-485) | OK | correct: 4094 / 4094; 10min | Juerg Hutter | GAPW TDDFPT (#2932) |
627b89b (-486) | FAILED | correct: 4091 / 4092; failed: 1; 9min | 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: 4092 / 4092; 10min | Jan Wilhelm | GW: Add default initializers, remove gw_env_create, and fix double free |
5080151 (-492) | OK | correct: 4092 / 4092; 10min | Matthias Krack | Avoid compiler warning |
719a49c (-493) | OK | correct: 4092 / 4092; 10min | Frederick Stein | Refactor rs and pw grids (#2927) |
8ce3b69 (-494) | OK | correct: 4092 / 4092; 10min | Jan Wilhelm | Initial commit of scalable, low-memory periodic GW |
229f47c (-495) | OK | correct: 4091 / 4091; 10min | Matthias Krack | Adjust tolerances |
d6c37dd (-496) | OK | correct: 4091 / 4091; 11min | Matthias Krack | Fix typo |
b331c57 (-497) | OK | correct: 4091 / 4091; 10min | Matthias Krack | Fix convention: WRITE with hardcoded unit number |
95099fa (-498) | OK | correct: 4091 / 4091; 10min | Ole Schütt | Docker: Upgrade to Fedora 38 |
73e002b (-499) | Ole Schütt | Docs: Fix cross-referencing | ||
dfc25fd (-500) | OK | correct: 4091 / 4091; 9min | 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) | FAILED | correct: 4090 / 4091; wrong: 1; 10min | Ole Schütt | Docs: Add link to keywords in TOC |
6e11a35 (-504) | Ole Schütt | Docs: Touch up README | ||
3b58008 (-505) | OK | correct: 4091 / 4091; 10min | Frederick Stein | Fix incorrect density gradients from collocation (#2916) |
281badb (-506) | OK | correct: 4091 / 4091; 10min | Ole Schuett | Docs: Exclude README.md from Sphinx build |
cc3649d (-507) | OK | correct: 4091 / 4091; 10min | Ole Schuett | Docs: Add README |
d1376dc (-508) | OK | correct: 4091 / 4091; 10min | Matthias Krack | Compile QUIP for OpenMP |
c9b6d17 (-509) | Matthias Krack | Prefer static library if available | ||
edd4516 (-510) | OK | correct: 4091 / 4091; 10min | Matthias Krack | Update arch files (ELPA 2023.05.001) |
1668dc7 (-511) | OK | correct: 4091 / 4091; 10min | Frederick Stein | Fix dashboard (#2904) |
3c614b3 (-512) | OK | correct: 4091 / 4091; 10min | abussy | XAS_TDP| Fix bug leading to crashes when n_ranks >>> nex_atom |
b696fd2 (-513) | OK | correct: 4091 / 4091; 10min | Juerg Hutter | Energy decomposition analysis (#2906) |
2f19cdf (-514) | OK | correct: 4074 / 4074; 10min | Frederick Stein | Bump ELPA to version 2023.05.001 |
95f49a7 (-515) | OK | correct: 4074 / 4074; 10min | Ole Schütt | Docker: Fix i-PI test |
a909717 (-516) | Ole Schütt | Docs: Touch up generate_input_reference.py | ||
e7df6e8 (-517) | OK | correct: 4074 / 4074; 10min | abussy | Higher precision for new ADMM force regtests |
da72331 (-518) | FAILED | correct: 4071 / 4074; wrong: 3; 10min | abussy | ADMM| Fix bugs in ADMMP and ADMMS forces/virial |
f783b28 (-519) | OK | correct: 4070 / 4070; 10min | Matthias Krack | Sort keywords in new manual and "ruff" script |
4773fc6 (-520) | OK | correct: 4070 / 4070; 10min | Dr. Mathieu Taillefumier | [hip] bump version to 50300000 |
44530f2 (-521) | OK | correct: 4070 / 4070; 10min | Matthias Krack | Update license dump |
2968ed4 (-522) | OK | correct: 4070 / 4070; 10min | Frederick Stein | Add more initializers (#2896) |
28fd90e (-523) | OK | correct: 4070 / 4070; 10min | Matthias Krack | Minor fixes |
416f200 (-524) | OK | correct: 4070 / 4070; 10min | Matthias Krack | Fix indentation |
2adf4de (-525) | OK | correct: 4070 / 4070; 10min | Anna Hehn | Pseudopotential for spin-orbit coupling for TDDFPT |
aa92176 (-526) | OK | correct: 4069 / 4069; 10min | Matthias Krack | Increase threshold for eigenvector orthonormality check if enabled |
cf1be64 (-527) | OK | correct: 4069 / 4069; 10min | Matthias Krack | Insert missing word |
38121ef (-528) | Matthias Krack | Add apptainer definition files for release 2023.2 | ||
f008f64 (-529) | OK | correct: 4069 / 4069; 10min | Ole Schütt | Docs: Remove XSLT-based manual |
ad7b276 (-530) | OK | correct: 4069 / 4069; 10min | Juerg Hutter | New default settings for regtesting with DEBUG (#2889) |
e0de08f (-531) | OK | correct: 4065 / 4065; 10min | Frederick Stein | Fix initializers (#2888) |
72113d5 (-532) | OK | correct: 4065 / 4065; 10min | Frederick Stein | Add default initialization in HFX/WFC types (#2838) |
5f9ab2f (-533) | OK | correct: 4065 / 4065; 9min | 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: 4065 / 4065; 10min | 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) | OK | correct: 4065 / 4065; 10min | Matthias Krack | Minor arch file update |
85aa16b (-540) | Nils Holle | Add apptainer images for znver2 and znver3 | ||
047b44d (-541) | OK | correct: 4065 / 4065; 10min | Juerg Hutter | Move all ScaLapack routines to the fm folder (#2882) |
75b52d3 (-542) | OK | correct: 4065 / 4065; 10min | abussy | XAS_TDP| fix dipole matrix type in VELOCITY gauge |
3b45327 (-543) | OK | correct: 4065 / 4065; 10min | Taillefumier Mathieu | offload: Only set LimitMallocHeapSize for HIP_VERSION > 5.2 |
bf5cdd7 (-544) | OK | correct: 4065 / 4065; 9min | Ole Schütt | Fix typo in tools/manual/index.html |
83e41f0 (-545) | OK | correct: 4065 / 4065; 10min | Ole Schütt | Docker: Skip libcp2k_unittest in prod builds |
1509dbb (-546) | Ole Schütt | Increase development version after 2023.2 release | ||
65cca6c (-547) | FAILED | correct: 4064 / 4065; failed: 1; 10min | Ole Schütt | tddfpt: Add default initializers |
18d5c6e (-548) | OK | correct: 4065 / 4065; 10min | Jan-Robert Vogt | SOC absorption for TDDFPT |
5764cc7 (-549) | OK | correct: 4062 / 4062; 10min | Anna Hehn | GAPW excited-state forces |
b8a1131 (-550) | OK | correct: 4054 / 4054; 9min | Ole Schütt | fm: Fix uninitialized info in choose_eigv_solver |
35c8065 (-551) | FAILED | correct: 4004 / 4054; wrong: 45; failed: 5; 12min | Ole Schütt | fm: Add experimental support for cuSOLVERMp |
4978dca (-552) | OK | correct: 4054 / 4054; 10min | Matthias Krack | Fix tests failing because of use_ref_cell |
f3ef421 (-553) | OK | correct: 4054 / 4054; 10min | Ole Schütt | Drop support for GCC 7 |
11d6cc0 (-554) | OK | correct: 4054 / 4054; 9min | Matthias Krack | Fix OpenBLAS build for target generic |
ed124d9 (-555) | OK | correct: 4054 / 4054; 9min | glb96 | improve the precision of the population print |
fca150d (-556) | Alfio Lazzaro | Update DBCSR to v2.6.0 (#2854) | ||
fbf0cbc (-557) | OK | correct: 4054 / 4054; 9min | Matthias Krack | OpenMPI 4.1.4 -> 4.1.5 |
a7c7cb1 (-558) | OK | correct: 4054 / 4054; 10min | Matthias Krack | Read SOC parameters for GTH PP database file |
e112afa (-559) | OK | correct: 4054 / 4054; 9min | Ole Schütt | Toolchain: Upgrade to GCC 13.1.0 |
a35736c (-560) | OK | correct: 4054 / 4054; 10min | 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: 4054 / 4054; 9min | Ole Schütt | Toolchain: Add leak suppressions for MPICH + PEXSI |
72e1b4a (-563) | OK | correct: 4054 / 4054; 9min | Da Teng | Fist: Add switch to turn off real space electrostatics |
a20b57f (-564) | OK | correct: 4053 / 4053; 10min | Juerg Hutter | Generalize CIF file reader (#2843) |
bd8365e (-565) | OK | correct: 4052 / 4052; 9min | Anna Hehn | GAPW triplet excitation energies |
71da3ea (-566) | OK | correct: 4050 / 4050; 10min | 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: 4050 / 4050; 10min | 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: 4050 / 4050; 9min | Ole Schütt | Add initializers to qs_oce_types and sap_kind_types |
6ce5ab8 (-572) | FAILED | correct: 1248 / 1309; failed: 61; 8min | 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) | FAILED | correct: 1794 / 1849; failed: 55; 15min | Jan Wilhelm | Splitting of electronic states due to spin-orbit coupling |
6ad6eaa (-589) | OK | correct: 4049 / 4049; 10min | abussy | Updated Eiger arch file |
b261977 (-590) | FAILED | correct: 4048 / 4049; wrong: 1; 10min | Matthias Krack | Update arch files (libxc 6.2.2) |
a6796a0 (-591) | OK | correct: 4049 / 4049; 10min | Frederick Stein | Bump to Libxc 6.2.2 (#2830) |
7e92e2a (-592) | OK | correct: 4049 / 4049; 9min | Juerg Hutter | TDDFPT: Improved state following (#2827) |
186428f (-593) | OK | correct: 4049 / 4049; 9min | 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: 4048 / 4048; 9min | Matthias Krack | Fix default for workbasedir (match target testclean) |
b7f2941 (-597) | OK | correct: 4048 / 4048; 9min | Matthias Krack | Obsolete make targets removed |
de8c1bb (-598) | OK | correct: 4048 / 4048; 9min | Matthias Krack | Arch files for JURECA at FZ Juelich |
4047e19 (-599) | OK | correct: 4048 / 4048; 9min | Ole Schütt | Docs: Add missing newline after keyword aliases |
e790daf (-600) | OK | correct: 4048 / 4048; 10min | Matthias Krack | Ignore potential error |
7c12bb0 (-601) | OK | correct: 4048 / 4048; 9min | 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: 4048 / 4048; 10min | abussy | Fixed minor sparse tensor force bug |
934a489 (-607) | OK | correct: 4048 / 4048; 10min | Ole Schütt | Docs: Add Sphinx-based manual |
03f49e9 (-608) | OK | correct: 4048 / 4048; 10min | Hans Pabst | LIBXSMM 2.0: ensure compatibility |
fe1068d (-609) | OK | correct: 4048 / 4048; 10min | 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: 4048 / 4048; 9min | abussy | XAS_TDP| Add option to printout X,Y,Z component of dipole |
ca43cd2 (-612) | OK | correct: 4048 / 4048; 9min | Frederick Stein | Fix RSE energy calculation (#2806) |
337eb80 (-613) | OK | correct: 4048 / 4048; 9min | Ole Schütt | grid: For GPU backend store large Cab in global memory |
42a4852 (-614) | OK | correct: 4048 / 4048; 9min | Matthias Krack | Change MPICH default device from ch3 to ch4 |
647de83 (-615) | Matthias Krack | Duplicate line removed | ||
4dc27d6 (-616) | OK | correct: 4048 / 4048; 9min | Matthias Krack | Update arch files |
28b8b17 (-617) | OK | correct: 4048 / 4048; 10min | 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: 4048 / 4048; 8min | Taillefumier Mathieu | grid: Reduce shared memory usage of HIP backend |
b81857f (-621) | Ole Schütt | grid: Fix inconsistent tolerances in grid_unittest | ||
6d12910 (-622) | OK | correct: 4048 / 4048; 9min | Ole Schütt | Adjust tolerance of xTB/regtest-1/si_geo.inp |
6acae23 (-623) | OK | correct: 4048 / 4048; 9min | Matthias Krack | PLUMED 2.8.1 -> 2.8.2 |
3a7d654 (-624) | OK | correct: 4048 / 4048; 9min | gabriele16 | enable allegro/nequip to work with float32 and float64 |
a11bcb3 (-625) | OK | correct: 4048 / 4048; 10min | Matthias Krack | Update description in arch files |
a873ffd (-626) | Matthias Krack | gcc 12.2.0 -> 12.3.0 | ||
d4cb795 (-627) | OK | correct: 4048 / 4048; 9min | fbelle | EC| Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780) |
d6d429a (-628) | OK | correct: 4040 / 4040; 10min | 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: 4040 / 4040; 9min | Matthias Krack | Introduce cell tag |
dbc654d (-632) | Matthias Krack | Reshuffle cell routines | ||
ef2fea4 (-633) | OK | correct: 4040 / 4040; 9min | 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: 4040 / 4040; 9min | 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: 4040 / 4040; 10min | 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: 4040 / 4040; 9min | Ole Schuett | Reduce output of 2gly_IT-NEB-CV.inp |
f3f196f (-649) | OK | correct: 4040 / 4040; 9min | abussy | Fixed virial bug in sparse tensor methods |
7bc86a7 (-650) | OK | correct: 4040 / 4040; 9min | Mathieu Taillefumier | [toolchain] Fix a cosma build issue |
d168495 (-651) | OK | correct: 4040 / 4040; 9min | Ole Schütt | grid: Change input enum from REF to REFERENCE to notify users |
9d2e4c7 (-652) | OK | correct: 4040 / 4040; 10min | 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: 4040 / 4040; 9min | 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) | OK | correct: 4040 / 4040; 9min | Matthias Krack | Keep the restart file; lower print level |
ebc6796 (-663) | Matthias Krack | Reduce test output | ||
c863a3d (-664) | FAILED | correct: 4039 / 4040; failed: 1; 10min | Matthias Krack | Reduce test output and update suppression file (#2773) |
acf5a7f (-665) | OK | correct: 4040 / 4040; 9min | Ole Schütt | Adjust tolerances of QS/regtest-tddfpt-admm |
1123c30 (-666) | Ole Schütt | grid: Fork REF backend and name it CPU | ||
da30843 (-667) | OK | correct: 4036 / 4036; 10min | Ole Schütt | grid: Rename CPU backend to DGEMM |
25a9d3a (-668) | OK | correct: 4036 / 4036; 10min | Matthias Krack | Reduce the output of the k point tests |
233d815 (-669) | OK | correct: 4036 / 4036; 10min | Matthias Krack | Reduce the output of the PIMD tests |
f136253 (-670) | OK | correct: 4036 / 4036; 10min | Ole Schütt | Regtesting: Add check for tests that produce too much output |
9ef1487 (-671) | OK | correct: 4036 / 4036; 10min | 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: 4036 / 4036; 10min | Ole Schütt | Docker: Move CMake test into test_cmake.sh |
c772426 (-674) | OK | correct: 4036 / 4036; 10min | Ole Schütt | grid: Call MPI_Init and MPI_Finalize in grid_unittest |
7a40705 (-675) | OK | correct: 4036 / 4036; 10min | Juerg Hutter | Some refactoring of IAO code (#2766) |
cdd1f47 (-676) | OK | correct: 4035 / 4035; 10min | Matthias Krack | Stay with gcc version 12 (instead of 13.1) |
5c5cd71 (-677) | OK | correct: 4035 / 4035; 10min | Matthias Krack | Adjust tolerances |
12c03de (-678) | OK | correct: 4035 / 4035; 10min | Ole Schütt | Reformat with black 23.3.0 |
6b21f62 (-679) | Ole Schütt | precommit: Upgrade Python packages | ||
67345a8 (-680) | OK | correct: 4035 / 4035; 10min | gabriele16 | corrected Allegro refs. Raise error if .pth not found |
7d51e9a (-681) | OK | correct: 4035 / 4035; 10min | Matthias Krack | Add cell symmetry keyword hexagonal_gamma_120 |
e162f23 (-682) | OK | correct: 4030 / 4030; 10min | Juerg Hutter | Bug fix for 2D ANALYTIC Poisson solver (4 regtests) (#2757) |
21203e0 (-683) | OK | correct: 4030 / 4030; 9min | Matthias Krack | Update CMake version (3.25.1 -> 3.26.3) |
5dafbb2 (-684) | OK | correct: 4030 / 4030; 10min | Matthias Krack | Print only 1 instead of 3 backup copies by default |
f774da4 (-685) | OK | correct: 4030 / 4030; 10min | Matthias Krack | Adjust tolerances for new tests |
4aed5d1 (-686) | OK | correct: 4030 / 4030; 10min | Matthias Krack | Do not transform cell matrix to triangular form by default with CELL_OPT |
784694e (-687) | OK | correct: 4027 / 4027; 10min | Matthias Krack | Drop non-existent cmake flag |
84b2f9a (-688) | OK | correct: 4027 / 4027; 10min | abussy | RTP| fixed ADMM restart |
3afc380 (-689) | OK | correct: 4025 / 4025; 10min | glb96 | Projection mo rtp (#30) |
d057234 (-690) | OK | correct: 4024 / 4024; 9min | Juerg Hutter | Apply generalize API for cp_fm_release (#2743) |
94e961a (-691) | OK | correct: 4024 / 4024; 9min | Ole Schütt | Conventions: Ban calls to EXECUTE_COMMAND_LINE |
318685d (-692) | OK | correct: 4024 / 4024; 10min | Juerg Hutter | Initialize iao_env_type (#2745) |
e08f4c8 (-693) | OK | correct: 4024 / 4024; 10min | Juerg Hutter | More refactoring, adding efield output (#2742) |
056b934 (-694) | Matthias Krack | Avoid singular DIIS matrix | ||
00a3bc3 (-695) | Matthias Krack | Update arch files (COSMA 2.6.5 -> 2.6.6) | ||
8586e6b (-696) | 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: 4024 / 4024; 10min | Matthias Krack | Print setup info in arch files |
2c8478b (-699) | Matthias Krack | Use variable for package version | ||
d72af88 (-700) | OK | correct: 4024 / 4024; 10min | Matthias Krack | Fix typos |
1ebcba8 (-701) | OK | correct: 4024 / 4024; 9min | Matthias Krack | Update arch files (COSMA 2.6.5) |
4733487 (-702) | FAILED | Compilation failed | abussy | RTP| Enabled ADMM with GAPW |
89e8318 (-703) | FAILED | Compilation failed | Ole Schütt | Docker: Add cmake consistency check to misc tests |
6588233 (-704) | FAILED | Compilation failed | Matthias Krack | Update arch files (COSMA 2.6.5) |
1fa64e0 (-705) | OK | correct: 4023 / 4023; 10min | Ole Schütt | Dashboard: Rename test Python to Misc |
ba4444c (-706) | OK | correct: 4023 / 4023; 10min | 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) | OK | correct: 4023 / 4023; 10min | Juerg Hutter | Refactoring WFN Localization (#2728) |
04dd581 (-711) | OK | correct: 4023 / 4023; 10min | Ole Schütt | Toolchain: Revert to not installing libtorch by default |
2746062 (-712) | OK | correct: 4023 / 4023; 10min | Ole Schütt | Add default initializers to qs_diis_types.F and fist_nonbond_env_types.F |
e5825b6 (-713) | FAILED | correct: 4022 / 4023; wrong: 1; 9min | Ole Schütt | Move calls to (p)drot into cp_fm_basic_linalg.F |
b57c5e4 (-714) | OK | correct: 4023 / 4023; 10min | Ole Schütt | DBT: Add default initializers and touch up Doxygen |
6cce7c8 (-715) | OK | correct: 4023 / 4023; 10min | gabriele16 | Inference of Allegro implemented into Fist (#2722) |
b234498 (-716) | OK | correct: 4023 / 4023; 10min | abussy | KPOINTS| Implementation of the DIIS/Diag. solver |
a5f008f (-717) | OK | correct: 4023 / 4023; 10min | Matthias Krack | make pretty |
5d14be9 (-718) | Matthias Krack | Update README.md | ||
b07768f (-719) | Matthias Krack | Create README.md | ||
8af2ea8 (-720) | OK | correct: 4023 / 4023; 10min | Juerg Hutter | Parallel Jacobi Rotations for IAO bonds (#2714) |
6a8f4e9 (-721) | FAILED | correct: 4022 / 4023; failed: 1; 10min | glb96 | RTP: Fix restart for velocity gauge |
ef71e33 (-722) | FAILED | correct: 4022 / 4023; failed: 1; 10min | Juerg Hutter | Fix parallel IAO: use cp_fm_geadd and check in cp_fm_scale_and_add fo… (#2711) |
b88610e (-723) | FAILED | correct: 4022 / 4023; failed: 1; 10min | Dr. Mathieu Taillefumier | [toolchain] Update COSMA |
8205297 (-724) | FAILED | correct: 4022 / 4023; failed: 1; 10min | Juerg Hutter | Intrinsic Atomic Orbitals (G. Knizia JCTC 9 4834 (2013) (#2707) |
77ac925 (-725) | OK | correct: 4021 / 4021; 10min | Ole Schuett | grid: Touch up README.md |
0820b36 (-726) | Jan Wilhelm | Write GW quasiparticle energies with 0.1 meV precision | ||
37c9bd6 (-727) | OK | correct: 4021 / 4021; 10min | abussy | XAS_TDP| fix a bug with KERNEL%XC_FUNCTIONAL |
dc34ec9 (-728) | OK | correct: 4021 / 4021; 10min | Ole Schuett | Add generate_apptainer_def_files.py to test_python.sh |
d020b97 (-729) | OK | correct: 4021 / 4021; 10min | Matthias Krack | More options for apptainer build |
d4020ab (-730) | OK | correct: 4021 / 4021; 10min | gabriele16 | modified libtorch toolchain flags to enable gpu support |
7f090fb (-731) | OK | correct: 4021 / 4021; 10min | Matthias Krack | Update arch file |
5e5e632 (-732) | OK | correct: 4021 / 4021; 10min | 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: 4021 / 4021; 9min | Matthias Krack | Initialize arrays |
49d8b8c (-738) | OK | correct: 4021 / 4021; 9min | Matthias Krack | Support building CP2K containers with apptainer (singularity) |
0165da4 (-739) | OK | correct: 4021 / 4021; 9min | 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) | OK | correct: 4021 / 4021; 9min | 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) | OK | correct: 4021 / 4021; 10min | Matthias Krack | Export I_MPI_CXX |
57b3283 (-752) | Matthias Krack | Prepare switch from classic to DPC++/C++ Intel compiler | ||
b22e234 (-753) | OK | correct: 4021 / 4021; 10min | Beliz Sertcan | example CAM-B3LYP XC section (#2687) |
b9b7165 (-754) | OK | correct: 4021 / 4021; 10min | Matthias Krack | Initialize arrays |
8538da6 (-755) | Beliz Sertcan | keyword to print NTOs of specific states, or within the threshold (#2685) | ||
c9dfd2a (-756) | OK | correct: 4020 / 4020; 10min | Juerg Hutter | Some small updates and fixes (#2683) |
ecf4ca1 (-757) | FAILED | correct: 4017 / 4018; wrong: 1; 10min | Ole Schütt | Conventions: Add check for ASSOCIATE inside OMP PARALLEL region |
f0ee6e0 (-758) | Ole Schütt | DBM: Fix Makefile and doxygen | ||
00b8c2b (-759) | OK | correct: 4018 / 4018; 10min | fbelle | EC| Add reference Belleflamme2023 (#2682) |
ea454b3 (-760) | OK | correct: 4018 / 4018; 10min | Matthias Krack | Test wavefunction restart file functionality |
d1a8893 (-761) | OK | correct: 4017 / 4017; 10min | glb96 | fixed (#20) |
8dec69c (-762) | OK | correct: 4017 / 4017; 10min | Edward Ditler | Remove associate constructs within OMP regions |
b90168c (-763) | OK | correct: 4017 / 4017; 10min | Matthias Krack | Disable some debug flags |
9bf2b20 (-764) | FAILED | correct: 4016 / 4017; failed: 1; 17min | mattiatj | reverse associate statement for nl commutators |
d677d0d (-765) | OK | correct: 4017 / 4017; 15min | fbelle | EC| Add regtest for Harris and DCDFT with ADDED_MOS (#2675) |
409e5b1 (-766) | FAILED | correct: 4012 / 4013; failed: 1; 16min | 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: 4009 / 4009; 15min | Matthias Krack | Update Intel arch file |
a5f7dff (-769) | OK | correct: 4009 / 4009; 15min | 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) | FAILED | correct: 4002 / 4004; failed: 2; 35min | Matthias Krack | Retire older Intel testers |
e19d499 (-772) | FAILED | correct: 4002 / 4004; failed: 2; 35min | Juerg Hutter | Refactoring of linres solver (#2665) |
07ce178 (-773) | Frederick Stein | Add more initializers (#2663) | ||
3f6365a (-774) | FAILED | correct: 4002 / 4004; failed: 2; 36min | Matthias Krack | Match input and project name |
859a981 (-775) | FAILED | correct: 4002 / 4004; failed: 2; 37min | Frederick Stein | Fix massively parallel calculation (#2662) |
fd1b697 (-776) | FAILED | correct: 4002 / 4004; failed: 2; 36min | Matthias Krack | Extend slow test suppression list |
a95b6f7 (-777) | Matthias Krack | Add QS performance test | ||
60e7f91 (-778) | FAILED | correct: 4001 / 4004; wrong: 1; failed: 2; 30min | Matthias Krack | Revise Intel compiler flags without MPI |
e56efd9 (-779) | FAILED | correct: 4000 / 4004; wrong: 2; failed: 2; 36min | Matthias Krack | Fix INTENT attribute |
6d44348 (-780) | Matthias Krack | Fix INTENT attribute | ||
3c672a1 (-781) | FAILED | correct: 4002 / 4004; failed: 2; 36min | 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) | FAILED | correct: 4002 / 4004; failed: 2; 36min | Juerg Hutter | Enable SCREEN_ON_INITIAL_P for ROKS and TDDFPT forces run (#2653) |
f26eaef (-801) | FAILED | correct: 4001 / 4004; wrong: 1; failed: 2; 37min | Frederick Stein | Add some initializers, fix dashboard (#2652) |
b951fa5 (-802) | FAILED | correct: 4002 / 4004; failed: 2; 33min | Juerg Hutter | Farming: rename of variables and introduction of external commands (#2649) |
a7bd535 (-803) | FAILED | correct: 4001 / 4003; failed: 2; 37min | Ole Schuett | Suppress one more slow test |
a26b341 (-804) | FAILED | correct: 4001 / 4003; failed: 2; 36min | Ole Schuett | Suppress three more slow tests |
4db06f0 (-805) | FAILED | correct: 4001 / 4003; failed: 2; 37min | Frederick Stein | Reorder modules related to MPI (#2647) |
afe0d05 (-806) | FAILED | correct: 4001 / 4003; failed: 2; 36min | Frederick Stein | Fix thresholds and a missing dependency of a few regtests (#2646) |
eddef23 (-807) | FAILED | correct: 4001 / 4003; failed: 2; 36min | Frederick Stein | Further refactoring of message_passing module (#2645) |
f24923d (-808) | Dr. Mathieu Taillefumier | [cmake] cmake fix | ||
764ce72 (-809) | FAILED | correct: 4001 / 4003; failed: 2; 36min | Juerg Hutter | Regtests for XC_KERNEL GGA run (#2644) |
49cb240 (-810) | FAILED | correct: 4001 / 4003; failed: 2; 36min | Juerg Hutter | XC_KERNEL GGA option (#2642) |
4e8b7c4 (-811) | FAILED | correct: 3999 / 4001; failed: 2; 36min | Jan Wilhelm | open-shell in periodic GW and local gap printing |
8334c8f (-812) | FAILED | correct: 3998 / 4000; failed: 2; 36min | Ole Schütt | Add QS/regtest-kg/geo-phase-1.inp to SLOW_TESTS_SUPPRESSIONS |
ed9166e (-813) | FAILED | correct: 3998 / 4000; failed: 2; 30min | glb96 | fixed |
bd96861 (-814) | FAILED | correct: 3997 / 4000; failed: 3; 31min | Ole Schuett | Cubecruncher: Update Makefile |
75e8cb9 (-815) | FAILED | correct: 3997 / 4000; failed: 3; 36min | 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) | FAILED | correct: 3997 / 4000; failed: 3; 31min | Juerg Hutter | Regtests for TDDFPT GAPW forces (#2636) |
bbf16fb (-830) | FAILED | correct: 3989 / 3992; failed: 3; 31min | Ole Schuett | Remove unused GitHub workflows |
e1cb72e (-831) | mattiatj | Fix logicals for RTP/Ehrenfest | ||
26d600e (-832) | FAILED | correct: 3988 / 3991; failed: 3; 37min | Juerg Hutter | Select DOF for finite difference debugging (dipole and force) (#2630) |
d649f8f (-833) | FAILED | correct: 3986 / 3989; failed: 3; 36min | Juerg Hutter | Activate force/stress debug printing from input (#2627) |
78ff48d (-834) | FAILED | correct: 3985 / 3989; wrong: 1; failed: 3; 36min | glb96 | RTP: Add velocity gauge |
90e3ec8 (-835) | Juerg Hutter | fxc potential (#2626) | ||
be1541d (-836) | FAILED | correct: 3986 / 3988; failed: 2; 35min | 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) | FAILED | correct: 3986 / 3988; failed: 2; 29min | 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) | FAILED | correct: 3986 / 3988; failed: 2; 30min | Ole Schütt | Regtesting: Replace misused create_task with immediate await |
441fa0e (-843) | FAILED | correct: 3985 / 3988; wrong: 1; failed: 2; 29min | Matthias Krack | Add requirement for regression testing |
1edf9b7 (-844) | FAILED | correct: 3986 / 3988; failed: 2; 30min | Ole Schütt | Docker: Remove build files to reduce image size |
04096ff (-845) | FAILED | correct: 3986 / 3988; failed: 2; 36min | Juerg Hutter | Low spin ROKS with hybrid functionals (no ADMM) + regtests (#2582) |
8c73008 (-846) | FAILED | correct: 3983 / 3985; failed: 2; 35min | mattiatj | refactor build_local_moments_der_matrix (#2577) |
2e6be7a (-847) | FAILED | correct: 3983 / 3985; failed: 2; 30min | 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) | FAILED | correct: 3983 / 3985; failed: 2; 35min | 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) | FAILED | correct: 3983 / 3985; failed: 2; 35min | Frederick Stein | Fix detection of system Open MPI (#2578) |
f387d9e (-853) | FAILED | correct: 3983 / 3985; failed: 2; 35min | Dr. Mathieu Taillefumier | Add missing Fortran files to CMakeLists.txt |
239d071 (-854) | FAILED | correct: 3983 / 3985; failed: 2; 35min | 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) | FAILED | correct: 3983 / 3985; failed: 2; 29min | Taillefumier Mathieu | More cmake updates (#2570) |
d463602 (-858) | FAILED | correct: 3983 / 3985; failed: 2; 30min | Edward Ditler | Implementation of the NVPT for APTs and AATs in velocity form (#2568) |
81b9807 (-859) | FAILED | correct: 3982 / 3984; failed: 2; 30min | marcella | prettify (#2571) |
bc2b9ad (-860) | FAILED | correct: 3982 / 3984; failed: 2; 36min | Ole Schütt | Conventions: Make default initializers mandatory |
52c01cb (-861) | FAILED | correct: 3982 / 3984; failed: 2; 36min | Frederick Stein | Fix conventions (#2565) |
d99951c (-862) | FAILED | correct: 3982 / 3984; failed: 2; 36min | 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) | FAILED | correct: 3982 / 3984; failed: 2; 36min | glb96 | RTP: Fix segfault and adjust tolerances |
9bd9310 (-865) | FAILED | correct: 3980 / 3984; wrong: 2; failed: 2; 35min | Edward Ditler | Add qs_dcdr implementation for nspins>1 |
1891bb1 (-866) | FAILED | correct: 3981 / 3983; failed: 2; 30min | Frederick Stein | Replace arrays of cp_cfm_p_type with arrays of cp_cfm_type (#2555) |
6b3d500 (-867) | FAILED | correct: 3981 / 3983; failed: 2; 30min | Ole Schütt | Add default initializers to rt_propagation_types.F |
5def639 (-868) | FAILED | correct: 3981 / 3983; failed: 2; 35min | 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: 3980 / 3983; wrong: 1; failed: 2; 35min | Matthias Krack | Update arch files (SIRIUS 7.3.2 -> 7.4.3) |
d51b722 (-882) | FAILED | correct: 3981 / 3983; wrong: 1; failed: 1; 35min | Ole Schütt | Docker: Upgrade mypy to speedup python test |
546138b (-883) | Matthias Krack | Fix wrong target assignment | ||
427e198 (-884) | FAILED | correct: 3981 / 3983; wrong: 1; failed: 1; 35min | 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) | FAILED | correct: 3956 / 3957; failed: 1; 33min | 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) | FAILED | correct: 3956 / 3957; failed: 1; 34min | 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) | FAILED | correct: 3956 / 3957; failed: 1; 34min | mattiatj | fix strings |
f64c274 (-894) | mattiatj | update keyword descriptions for RTP | ||
45a2e79 (-895) | FAILED | correct: 3956 / 3957; failed: 1; 33min | Ole Schütt | Fix various simple Valgrind issues |
75bc0d2 (-896) | Ole Schütt | Regtesting: Add Valgrind option | ||
03b4147 (-897) | FAILED | correct: 3956 / 3957; failed: 1; 28min | Ole Schütt | Remove some more unused parameters |
3916455 (-898) | FAILED | correct: 3955 / 3957; failed: 2; 34min | Ole Schütt | Let nequip_unittest fail when libtorch is missing |
0e32797 (-899) | Ole Schütt | Regtesting: Introduce tests/UNIT_TESTS file | ||
e3281e0 (-900) | FAILED | correct: 3957 / 3958; failed: 1; 34min | Ole Schütt | Docker: Fix typo in cmake variable and add check for warnings |
755e56a (-901) | FAILED | correct: 3957 / 3958; failed: 1; 33min | 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) | FAILED | correct: 3957 / 3958; failed: 1; 34min | Ole Schütt | FIST: Fix CMake build and conventions for NequIP |
1ed42ca (-905) | FAILED | correct: 3957 / 3958; failed: 1; 34min | gabriele16 | FIST: Add NequIP equivariant neural network potentials |
452b325 (-906) | FAILED | correct: 3957 / 3958; failed: 1; 34min | mattiatj | Refactor allocations of imaginary parts for RTP (#2531) |
ba72484 (-907) | OK | correct: 3958 / 3958; 33min | Matthias Krack | Add info for sourceable arch files and links to HowTos |
4832040 (-908) | OK | correct: 3958 / 3958; 33min | Matthias Krack | Keep compatibility with bash v3 |
cd787c2 (-909) | OK | correct: 3958 / 3958; 33min | Ole Schütt | PAO: Fix unused parameter and CMake build |
5e06bd5 (-910) | OK | correct: 3958 / 3958; 33min | glb96 | Update track imag density (#6) |
6a4002a (-911) | OK | correct: 3958 / 3958; 33min | Matthias Krack | Consider target CPU in OpenBLAS toolchain build |
530234f (-912) | FAILED | correct: 3957 / 3958; wrong: 1; 34min | 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; 27min | Dr. Mathieu Taillefumier | More cmake fixes |
52891dc (-919) | OK | correct: 3953 / 3953; 28min | Juerg Hutter | New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (#2511) |
b01cdf0 (-920) | OK | correct: 3951 / 3951; 33min | Ole Schütt | Regtesting: Add check for slow tests |
0ea91c6 (-921) | OK | correct: 3951 / 3951; 28min | Frederick Stein | Accelerate more tests |
10ddac4 (-922) | FAILED | correct: 3950 / 3951; wrong: 1; 33min | Frederick Stein | Fix segfaults |
cb4512d (-923) | Frederick Stein | Fix threshold | ||
60432cd (-924) | FAILED | correct: 3949 / 3951; failed: 2; 34min | 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) | OK | correct: 3951 / 3951; 29min | Taillefumier Mathieu | Various cmake improvements |
e865488 (-927) | OK | correct: 3951 / 3951; 29min | Matthias Krack | Reduce optimisation level for paw_basis_types.F |
d252d28 (-928) | FAILED | correct: 3950 / 3951; failed: 1; 22min | glb96 | Fix rtp partial occ density matrix (#4) |
b578666 (-929) | OK | correct: 3951 / 3951; 21min | glb96 | fix small issue: (i) print already done in anoter subroutine, (ii) print the actual occupation of the mos during rtp |
6769890 (-930) | OK | correct: 3951 / 3951; 21min | 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) | FAILED | correct: 3940 / 3941; failed: 1; 34min | Ole Schütt | Regtesting: Add --smoketest option |
1653b3b (-933) | Ole Schütt | Remove deprecated do_regtest shell script | ||
15b8176 (-934) | FAILED | correct: 3940 / 3941; failed: 1; 29min | Frederick Stein | Fix degenerate orbitals in MP2 |
8d394f6 (-935) | FAILED | correct: 3940 / 3941; failed: 1; 29min | Matthias Krack | Update arch files (libxc 6.0.0 -> 6.1.0) |
0e722df (-936) | FAILED | correct: 3940 / 3941; failed: 1; 28min | Frederick Stein | Bump LibXC to version 6.1.0 |
d479bf3 (-937) | FAILED | correct: 3940 / 3941; failed: 1; 34min | Matthias Krack | Exclude unused lib from toolchain build |
719a8cd (-938) | FAILED | correct: 3940 / 3941; failed: 1; 28min | abussy | Low-scaling| minor optimization of RI-HFX/post-HF tensor code |
b3f583d (-939) | FAILED | correct: 3940 / 3941; failed: 1; 34min | 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) | FAILED | correct: 3940 / 3941; failed: 1; 33min | Matthias Krack | Fix build of static CP2K binary |
0af815c (-949) | Matthias Krack | Fix build of static CP2K binary | ||
e390d0e (-950) | Jan Wilhelm | Remove unused parameters from mp2_ri_2c.F | ||
ebdeb28 (-951) | Jan Wilhelm | periodic GW: RI with truncated Coulomb metric and memory reduction | ||
523d85c (-952) | FAILED | correct: 3939 / 3940; failed: 1; 32min | Frederick Stein | Fix realspace_grid_types |
87ec497 (-953) | FAILED | correct: 3939 / 3940; failed: 1; 32min | Juerg Hutter | Regtests for LnPP2 (#2491) |
0afd20d (-954) | FAILED | correct: 3925 / 3926; failed: 1; 32min | Frederick Stein | Fix MP2 gradients with degenerate occ orbital pairs |
e11c7d5 (-955) | FAILED | correct: 3925 / 3926; failed: 1; 32min | Juerg Hutter | Set core states for 4f in core LaPP (#2487) |
bc46400 (-956) | FAILED | correct: 3925 / 3926; failed: 1; 31min | 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) | FAILED | correct: 3925 / 3926; failed: 1; 31min | Ole Schütt | precommit: Check copyright banner in LICENSE files |
86b6673 (-960) | Ole Schütt | update to 2023 | ||
b888bd8 (-961) | FAILED | correct: 3925 / 3926; failed: 1; 31min | Alfio Lazzaro | Update DBCSR |
2f44d44 (-962) | Alfio Lazzaro | Remove old Daint GPU-MC performance and Swan CCE tests | ||
3169bf5 (-963) | FAILED | correct: 3925 / 3926; failed: 1; 30min | 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) | Ole Schütt | DBT: Fix uninitialized values in batched contraction | ||
d9506c3 (-968) | Ole Schütt | Revert "Updating SIRIUS to latest version" | ||
2216e23 (-969) | FAILED | correct: 3919 / 3926; failed: 7; 27min | Juerg Hutter | LnPP2 from Junbo Lu <lujunbo15@gmail.com> (#2475) |
a7d57e0 (-970) | FAILED | correct: 3918 / 3925; failed: 7; 31min | abussy | Fix dashboard (HFX RTP) |
b3e0832 (-971) | FAILED | correct: 3918 / 3925; failed: 7; 31min | abussy | Added low-scaling post-HF gradient benchmarks |
e8639a4 (-972) | FAILED | correct: 3918 / 3925; failed: 7; 30min | Juerg Hutter | New set of PP and basis sets for Lanthanides (#2472) |
671523f (-973) | FAILED | correct: 3918 / 3925; failed: 7; 31min | abussy | RTP| avoid recomputing HFX integrals if ions are fixed |
f76a004 (-974) | FAILED | correct: 3916 / 3923; failed: 7; 30min | Ole Schütt | Remove unused autotools build system |
11d7542 (-975) | FAILED | correct: 3916 / 3923; failed: 7; 27min | Matthias Krack | Include plumed into Darwin arm64 test (Apple M1) |
0389982 (-976) | FAILED | correct: 3916 / 3923; failed: 7; 31min | Matthias Krack | Update arch files (#2467) |
dfa21c5 (-977) | FAILED | correct: 3922 / 3923; failed: 1; 27min | 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) | OK | correct: 3923 / 3923; 26min | Dr. Mathieu Taillefumier | Updating SIRIUS to latest version |
2d9c002 (-981) | OK | correct: 3923 / 3923; 26min | Matthias Krack | Adjust tolerance |
59c228a (-982) | OK | correct: 3923 / 3923; 27min | Harald Forbert | fix extrapolation reporting bug in NNPs [lduran] |
6d2808e (-983) | FAILED | correct: 3922 / 3923; failed: 1; 26min | abussy | Fix OpenMPI toolchain |
4989f36 (-984) | OK | correct: 3923 / 3923; 31min | Frederick Stein | Remove missing mentions of mpi2 or mpi3 |
0f4c3be (-985) | OK | correct: 3923 / 3923; 18min | Matthias Krack | Relocate shift |
3dc8098 (-986) | Matthias Krack | Revise processing of -j flag | ||
399e6db (-987) | FAILED | correct: 0 / 54; wrong: 2; failed: 52; 2min | Matthias Krack | Initialize logical variables |
4f5dc21 (-988) | FAILED | correct: 747 / 801; failed: 54; 49min | Matthias Krack | Allow to limit the number of tasks for the toolchain build |
7c2cbad (-989) | FAILED | correct: 3922 / 3923; failed: 1; 25min | 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) | 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) | FAILED | Compilation failed | 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) | FAILED | correct: 3922 / 3923; failed: 1; 29min | Taillefumier Mathieu | Various fixes for the cmake build system |
9925f6d (-1012) | FAILED | correct: 3922 / 3923; failed: 1; 29min | glb96 | RT print |
7444654 (-1013) | FAILED | correct: 3922 / 3923; failed: 1; 25min | Anna Hehn | Further changes for NewtonX interface |
1ed20a1 (-1014) | FAILED | correct: 3922 / 3923; failed: 1; 29min | Matthias Krack | Clean arch files from DFLAG __MPI_VERSION |
54f4618 (-1015) | FAILED | correct: 3922 / 3923; failed: 1; 29min | Frederick Stein | Improve numerical stability and improve performance (#2440) |
3c4ada8 (-1016) | FAILED | correct: 3922 / 3923; failed: 1; 29min | Frederick Stein | Fix issues with the NVIDIA compiler (#2441) |
eb88d02 (-1017) | FAILED | correct: 3922 / 3923; failed: 1; 30min | abussy | Fix ScalaPACK toolchain |
fc6d0f8 (-1018) | FAILED | correct: 3922 / 3923; failed: 1; 30min | Frederick Stein | Drop Support for MPI 2.0 (#2438) |
415333d (-1019) | FAILED | correct: 3922 / 3923; failed: 1; 26min | Frederick Stein | Improve communication for RPA gradients (#2435) |
682b821 (-1020) | FAILED | correct: 3922 / 3923; failed: 1; 26min | Frederick Stein | Continue refactoring cp_fm_p_type (#2436) |
f751b4c (-1021) | FAILED | correct: 3922 / 3923; failed: 1; 26min | Matthias Krack | Restrict check to arch x86_64 |
b753bb9 (-1022) | FAILED | correct: 3922 / 3923; failed: 1; 29min | Juerg Hutter | Remove unused parameter (#2433) |
06cede5 (-1023) | FAILED | correct: 3922 / 3923; failed: 1; 28min | hforbert | add missing xyz output format for helium and fixes of corner cases (#2432) |
8ef42d3 (-1024) | FAILED | correct: 3922 / 3923; failed: 1; 30min | Ole Schütt | Torch: Use CUDA backend when available |
2cd2f20 (-1025) | FAILED | correct: 3922 / 3923; failed: 1; 30min | Juerg Hutter | Options for DFTB vdW: UFF|D2|D3|D3(BJ) (#2431) |
71e3cc1 (-1026) | FAILED | correct: 3918 / 3919; failed: 1; 29min | 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) | FAILED | correct: 3918 / 3919; failed: 1; 29min | Ole Schütt | torch: Fix buffer overflow |
137256b (-1030) | FAILED | correct: 3918 / 3919; failed: 1; 26min | 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) | FAILED | Compilation failed | Ole Schütt | Various small fixes to libtorch support |
b3a0e82 (-1034) | FAILED | Compilation failed | Matthias Krack | Update GNU/Linux arch file for libtorch |
fcb0f64 (-1035) | FAILED | Compilation failed | Ole Schütt | Add support for Torch which is needed by NequIP |
72b5337 (-1036) | FAILED | correct: 3917 / 3918; failed: 1; 29min | Matthias Krack | Print system info |
1999c94 (-1037) | FAILED | correct: 3917 / 3918; failed: 1; 29min | Matthias Krack | Use unused variable |
a007b1b (-1038) | FAILED | correct: 3917 / 3918; failed: 1; 30min | Matthias Krack | Update test for aiida-cp2k (v1.5.0 -> v2.0.0b0) |
9aeaa09 (-1039) | FAILED | correct: 3917 / 3918; failed: 1; 25min | mattiatj | print real and imaginary parts of the MO coefficients during RTP |
6e16aa4 (-1040) | FAILED | correct: 3917 / 3918; failed: 1; 30min | abussy | Fix printing of low-scaling post-HF |
a5ffd19 (-1041) | FAILED | correct: 3917 / 3918; failed: 1; 25min | Frederick Stein | Refactor calculation of RPA density matrix (#2418) |
55e8de4 (-1042) | FAILED | correct: 3917 / 3918; failed: 1; 29min | Mikael Simberg | Fix typo in FindMKL.cmake |
92831d4 (-1043) | FAILED | correct: 3917 / 3918; failed: 1; 30min | 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) | FAILED | correct: 3917 / 3918; failed: 1; 30min | Matthias Krack | Update arch files (ScaLAPACK 2.1.0 -> 2.2.1) |
4f62eeb (-1046) | FAILED | correct: 3917 / 3918; failed: 1; 30min | Ole Schütt | Docker: Upgrade HIP tests to Ubuntu 22.04 |
d6dd56c (-1047) | FAILED | correct: 3917 / 3918; failed: 1; 30min | 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) | FAILED | correct: 3917 / 3918; failed: 1; 28min | Ole Schütt | Dashboard: Add test for CMake |
8365100 (-1052) | FAILED | correct: 3917 / 3918; failed: 1; 29min | Matthias Krack | Revise regtester description |
09c3b81 (-1053) | Matthias Krack | Retire Raspberry Pi 4 regression tester | ||
851a0f1 (-1054) | FAILED | correct: 3917 / 3918; failed: 1; 30min | Taillefumier Mathieu | Cmake improvements |
bbe71a2 (-1055) | FAILED | correct: 3917 / 3918; failed: 1; 29min | Frederick Stein | Accelerate the calculation of the RPA density matrices (#2406) |
393dd79 (-1056) | FAILED | correct: 3917 / 3918; failed: 1; 28min | Ole Schütt | DBM: Switch to realloc |
2c4c288 (-1057) | FAILED | correct: 3917 / 3918; failed: 1; 28min | 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) | FAILED | correct: 3917 / 3918; failed: 1; 25min | Matthias Krack | Add sponsor |
de0b164 (-1061) | Matthias Krack | Add Apple M1 (macOS) regression tester | ||
8fdf43c (-1062) | FAILED | correct: 3917 / 3918; failed: 1; 25min | Matthias Krack | Enable checks in macOS arch files |
e284e85 (-1063) | FAILED | correct: 3917 / 3918; failed: 1; 25min | Matthias Krack | Rename arch files |
4944ef1 (-1064) | FAILED | correct: 3917 / 3918; failed: 1; 25min | Sebastian Muraru | Update tool_kit.sh |
60a779e (-1065) | FAILED | correct: 3917 / 3918; failed: 1; 25min | Frederick Stein | Refactor mo_set_p_type and cp_fm_p_type (#2400) |
8538f92 (-1066) | FAILED | correct: 3917 / 3918; failed: 1; 29min | Matthias Krack | Update Darwin arch files |
8018760 (-1067) | FAILED | correct: 3917 / 3918; failed: 1; 30min | Matthias Krack | New ARM64 arch files for Apple M1 (Darwin, MacOS Ventura) |
9a05e22 (-1068) | Matthias Krack | Adapt linker syntax for MacOS | ||
fdee58b (-1069) | FAILED | correct: 3917 / 3918; failed: 1; 29min | Matthias Krack | Update ARM64 arch file for Apple M1 (Ventura) |
d600294 (-1070) | FAILED | correct: 3917 / 3918; failed: 1; 30min | 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) | FAILED | correct: 3917 / 3918; failed: 1; 28min | Matthias Krack | Remove declaration of unused variable |
0a00cb9 (-1074) | Matthias Krack | Consolidate SCCS implementation | ||
32b3984 (-1075) | FAILED | correct: 3917 / 3918; failed: 1; 25min | Frederick Stein | Refactoring (#2392) |
d7412ee (-1076) | 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) | FAILED | correct: 3917 / 3918; failed: 1; 30min | Juerg Hutter | Add ground state forces to TDDFPT forces in property calculation (#2386) |
0a7d28b (-1079) | FAILED | correct: 3917 / 3918; failed: 1; 29min | 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) | FAILED | correct: 3917 / 3918; failed: 1; 29min | Frederick Stein | Fix dashboard (#2385) |
e58a972 (-1083) | FAILED | correct: 3906 / 3918; failed: 12; 36min | Frederick Stein | Refactoring (#2382) |
4083d96 (-1084) | FAILED | correct: 3917 / 3918; failed: 1; 29min | Juerg Hutter | Bug Fix Output of TD forces for parallel runs (#2381) |
f36b488 (-1085) | FAILED | correct: 3917 / 3918; failed: 1; 26min | Ole Schütt | Docker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu22.04 |
5fb3b11 (-1086) | Ole Schütt | Toolchain: Speedup ELPA build | ||
b0f1689 (-1087) | FAILED | correct: 3917 / 3918; failed: 1; 30min | Taillefumier Mathieu | Use cmake to build cp2k |
bb1178b (-1088) | FAILED | correct: 3917 / 3918; failed: 1; 30min | Juerg Hutter | More tests on GAPW Linres (#2377) |
3da2cc5 (-1089) | FAILED | correct: 3915 / 3916; failed: 1; 30min | Frederick Stein | Fix threshold |
479ae5a (-1090) | Frederick Stein | Fix group_size /= 1 | ||
0078135 (-1091) | FAILED | correct: 3913 / 3916; failed: 3; 30min | Frederick Stein | Fix and improve RPA and SOS-MP2 gradients (#2375) |
3a41019 (-1092) | Frederick Stein | Fix missing library with HIP (#2356) | ||
a3b6180 (-1093) | FAILED | correct: 3915 / 3916; failed: 1; 29min | abussy | Updated Eiger arch file |
d71249d (-1094) | FAILED | correct: 3915 / 3916; failed: 1; 29min | Matthias Krack | Update arch files (QUIP 0.9.10) |
5c6c216 (-1095) | FAILED | correct: 3915 / 3916; failed: 1; 29min | Matthias Krack | Update arch files (ELPA 2022.05.001) |
331359a (-1096) | FAILED | Compilation failed | 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) | FAILED | Compilation failed | Juerg Hutter | GAPW ADMM Linres: bugfixes (#2371) |
26c4836 (-1099) | FAILED | Compilation failed | Ole Schütt | Toolchain: Upgrade to ELPA 2022.05.001 |
3afb8bf (-1100) | FAILED | correct: 3904 / 3905; failed: 1; 25min | Ole Schütt | Toolchain: Upgrade to QUIP 0.9.10 |
34639cb (-1101) | FAILED | correct: 3904 / 3905; failed: 1; 29min | abussy | RPA| Use QS%EPS_PGF_ORB for 3c ints/derivs |
bdcfe89 (-1102) | FAILED | correct: 3904 / 3905; failed: 1; 25min | Juerg Hutter | K ADMM basis (#2367) |
2940f7c (-1103) | FAILED | correct: 3904 / 3905; failed: 1; 29min | Juerg Hutter | New algorithm to calculate particle states in NTO analysis (#2366) |
cb0f57c (-1104) | FAILED | correct: 3904 / 3905; failed: 1; 25min | Juerg Hutter | Fix printing of forces (restrict to single thread) (#2365) |
b050198 (-1105) | FAILED | correct: 3902 / 3905; failed: 3; 38min | Juerg Hutter | Excited state forces as property in TDDFT (#2363) |
4ad85c1 (-1106) | FAILED | correct: 3901 / 3903; wrong: 1; failed: 1; 29min | Matthias Krack | Update arch files (LIBXC 6.0.0) |
9400c5a (-1107) | OK | correct: 3903 / 3903; 24min | Frederick Stein | Bump LibXC to version 6.0.0 (#2358) |
5ffa32a (-1108) | OK | correct: 3903 / 3903; 29min | Alfio Lazzaro | Update README.md |
8d96446 (-1109) | OK | correct: 3903 / 3903; 28min | Matthias Krack | Update arch file |
672e157 (-1110) | OK | correct: 3903 / 3903; 24min | Matthias Krack | Define FFTW_ROOT if not set yet |
26e92f6 (-1111) | Matthias Krack | Fix for FFTW detection | ||
a82625b (-1112) | OK | correct: 3903 / 3903; 28min | abussy | RPA| Very minor memory opt in low-scaling forces |
655fccd (-1113) | OK | correct: 3903 / 3903; 27min | 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) | OK | correct: 3903 / 3903; 28min | Matthias Krack | Fix undefined reference to pw_release |
7d91dcf (-1116) | OK | correct: 3903 / 3903; 29min | abussy | Adapted RI-HFX single node benchmark input |
cea20fb (-1117) | OK | correct: 3903 / 3903; 25min | Juerg Hutter | GAPW: towards response and TDDFT forces (#2345) |
16f0f40 (-1118) | OK | correct: 3902 / 3902; 24min | Frederick Stein | Fix conventions |
5c163be (-1119) | OK | correct: 3902 / 3902; 24min | Juerg Hutter | Active Space Interface: update to latest version (Max) (#2346) |
e64daf4 (-1120) | OK | correct: 3895 / 3895; 28min | mattiatj | RTP gauges (#2343) |
5277e49 (-1121) | OK | correct: 3892 / 3892; 29min | Frederick Stein | Continue refactoring of pw_type (#2340) |
c46dbb5 (-1122) | OK | correct: 3892 / 3892; 27min | Frederick Stein | Fix regtests |
602e593 (-1123) | FAILED | correct: 3891 / 3892; failed: 1; 28min | abussy | RI-HFX| more consistent GPU memory usage SCF/force |
c173108 (-1124) | FAILED | correct: 3891 / 3892; failed: 1; 32min | Frederick Stein | WFC: Add the option to set gap and range externally for RPA/SOS-MP2 (#2339) |
aeeea1b (-1125) | FAILED | correct: 3891 / 3892; failed: 1; 24min | Ole Schütt | Adjust tolerance of QS/regtest-dcdft-force/N2_t08.inp |
ee6c3aa (-1126) | FAILED | correct: 3891 / 3892; failed: 1; 24min | Ole Schütt | Offload: Fix enum vs int mix-up |
9c6658e (-1127) | FAILED | correct: 3891 / 3892; failed: 1; 24min | 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; 28min | Frederick Stein | Prevent case that ortho is not associated |
6df1cbb (-1136) | FAILED | correct: 3890 / 3892; wrong: 2; 28min | Da Teng | Forcefield: Add table potential type TABPOT |
829ad49 (-1137) | FAILED | correct: 3887 / 3888; failed: 1; 34min | Frederick Stein | Remove null pointers if they are passed as optional arguments (#2332) |
e4f847e (-1138) | Ole Schütt | Add missing libint dependency to DC-DFT and EC tests | ||
26180e8 (-1139) | FAILED | correct: 3887 / 3888; failed: 1; 28min | abussy | RI-HFX| better memory usage when printing RI-HFX |
8c0411e (-1140) | FAILED | correct: 3887 / 3888; failed: 1; 25min | Matthias Krack | Resort to leak check only |
5278d96 (-1141) | Matthias Krack | Resort to leak check only | ||
91e7af0 (-1142) | FAILED | correct: 3886 / 3888; failed: 2; 44min | Fabian Belleflamme | EC| Adjust regtest and coding convention |
e7ab7ad (-1143) | FAILED | correct: 3887 / 3888; failed: 1; 44min | Matthias Krack | Disable libvori and libxsmm explicitly for Darwin-aarch64 |
f5e83b7 (-1144) | FAILED | correct: 3878 / 3888; failed: 10; 44min | Tiziano Müller | data: add pob-rev2 basis sets and ECP (#2315) |
eb72e4c (-1145) | fbelle | EC| Variational Density-Corrected DFT (DFT) (#2322) | ||
454c284 (-1146) | FAILED | correct: 3835 / 3837; failed: 2; 43min | Matthias Krack | Fix invalid FFTW include path |
4505659 (-1147) | Frederick Stein | Fix convention checker and threshold (#2324) | ||
c2dc0ed (-1148) | FAILED | correct: 3834 / 3837; failed: 3; 38min | Frederick Stein | Make pointers contiguous to fix gcc8 (#2319) |
b41f84f (-1149) | FAILED | correct: 3835 / 3837; failed: 2; 43min | abussy | RI-HFX| minor memory usage improvement |
8b06a4d (-1150) | FAILED | correct: 3834 / 3837; failed: 3; 43min | Matthias Krack | Add toolchain flag for MPICH device |
77a50e6 (-1151) | Frederick Stein | Fix intel compiler | ||
68e7d5f (-1152) | FAILED | correct: 3836 / 3837; failed: 1; 44min | 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) | FAILED | correct: 3836 / 3837; failed: 1; 43min | Frederick Stein | Refactor the PW package (#2316) |
9368edd (-1156) | FAILED | correct: 3835 / 3837; failed: 2; 43min | 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) | Matthias Krack | Update arch files | ||
38c8f40 (-1162) | Matthias Krack | Move -fsanitize flag | ||
e2bd27a (-1163) | Matthias Krack | Update arch file for leak check | ||
848fd4f (-1164) | Matthias Krack | Fix syntax error | ||
2616d1f (-1165) | 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) | FAILED | correct: 3836 / 3837; failed: 1; 27min | Matthias Krack | Switch to latest cmake release 3.24.2 |
78096bc (-1170) | FAILED | correct: 3836 / 3837; failed: 1; 32min | Matthias Krack | Switch to latest OpenMPI release 4.1.4 |
2a8b4f8 (-1171) | FAILED | correct: 3181 / 3232; failed: 51; 47min | Matthias Krack | Switch to latest GNU compiler release 12.2.0 |
b3da734 (-1172) | OK | correct: 3837 / 3837; 27min | Frederick Stein | Refactor accessing components of the matrix struct |
556e6c8 (-1173) | OK | correct: 3837 / 3837; 27min | Frederick Stein | Further refactoring of the fm package (#2294) |
fb438e6 (-1174) | OK | correct: 3837 / 3837; 25min | Matthias Krack | Make exponent integer and add more validity checks |
948733f (-1175) | OK | correct: 3837 / 3837; 29min | abussy | RI-HFX| Added PRINT section for density and RI integrals |
6aa78c0 (-1176) | OK | correct: 3837 / 3837; 39min | Matthias Krack | Reduce runtime for performance tests |
4373476 (-1177) | OK | correct: 3837 / 3837; 30min | Matthias Krack | Update dashboard (CRAY performance tests) |
cd30829 (-1178) | OK | correct: 3837 / 3837; 28min | Matthias Krack | Retire Intel 22.1 regression tester |
1ca6ba6 (-1179) | OK | correct: 3837 / 3837; 25min | 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) | OK | correct: 3837 / 3837; 28min | Ole Schütt | Docker: Fix and update Intel oneAPI test |
561bb86 (-1185) | Matthias Krack | Add Wigner 3-j symbols | ||
d529ce5 (-1186) | OK | correct: 3837 / 3837; 25min | abussy | Updated Eiger arch file |
60e7897 (-1187) | Ole Schütt | Remove unnecessary critical regions to help ifx compiler | ||
70ce0ff (-1188) | OK | correct: 3837 / 3837; 29min | Juerg Hutter | xTB short range Coulomb: use special neighbor list (#2287) |
fd7edf4 (-1189) | OK | correct: 3837 / 3837; 25min | Ole Schütt | DBM: Add HIP support to standalone Makefile |
abf5dcc (-1190) | Frederick Stein | Fix convention checks | ||
49635b3 (-1191) | OK | correct: 3837 / 3837; 25min | Matthias Krack | Update arch files (COSMA v2.6.1 -> v2.6.2) |
bd915bf (-1192) | FAILED | correct: 263 / 319; failed: 56; 51min | Frederick Stein | Add interface to COSMA's pzgemm (#2283) |
a629d24 (-1193) | OK | correct: 3837 / 3837; 24min | Frederick Stein | Bump COSMA to version 2.6.2 |
4ddb46c (-1194) | OK | correct: 3837 / 3837; 29min | Ole Schütt | Fix conventions suppression for cp_fm_gemm |
594a1fd (-1195) | OK | correct: 3837 / 3837; 27min | Frederick Stein | Fix intent of POINTER |
b201fcf (-1196) | OK | correct: 3837 / 3837; 28min | Frederick Stein | Add switch for local DGEMM calls (#2279) |
240b584 (-1197) | OK | correct: 3837 / 3837; 28min | Frederick Stein | Removal of never used parameter and process maps (#2278) |
d348ce2 (-1198) | OK | correct: 3837 / 3837; 37min | Frederick Stein | Refactoring of the fm module (#2277) |
bee770e (-1199) | OK | correct: 3837 / 3837; 24min | Frederick Stein | Reduce communication of degenerate part of MP2 (#2276) |
67eb5b1 (-1200) | OK | correct: 3837 / 3837; 23min | abussy | Low-scaling post-HF| fix small bug with sparsity pattern of density matrices |
6ab37bb (-1201) | OK | correct: 3837 / 3837; 28min | Frederick Stein | Fix thresholds |
d56aa67 (-1202) | OK | correct: 3837 / 3837; 29min | Frederick Stein | Add RPA gradients (#2271) |
762a309 (-1203) | OK | correct: 3832 / 3832; 24min | 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; 23min | Matthias Krack | Fix folder name |
78e4212 (-1207) | OK | correct: 3846 / 3846; 23min | abussy | Store derivative 3c tensors in compressed format |
332c91b (-1208) | OK | correct: 3846 / 3846; 27min | Juerg Hutter | Input for nproc<=4 consistent (#2266) |
7ff32b6 (-1209) | FAILED | correct: 698 / 749; failed: 51; 51min | Ole Schütt | Toolchain: Switch to official spglib repro |
bccce06 (-1210) | FAILED | correct: 3845 / 3846; wrong: 1; 34min | Juerg Hutter | Raman Intensities for harmonic vib. analysis (Beliz) (#2263) |
f35f786 (-1211) | OK | correct: 3845 / 3845; 27min | Matthias Krack | Update arch files |
350aa13 (-1212) | FAILED | correct: 5 / 57; failed: 52; 1min | 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) | OK | correct: 3845 / 3845; 27min | Jannik Buhr | fix typo in docstring |
6510372 (-1216) | OK | correct: 3845 / 3845; 23min | 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; 28min | alazzaro | Include Mi250 GPU |
f96081f (-1219) | OK | correct: 3845 / 3845; 32min | Alfio Lazzaro | Add Mi250 GPU support (#2255) |
d96d251 (-1220) | OK | correct: 3845 / 3845; 24min | 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) | OK | correct: 3845 / 3845; 23min | Matthias Krack | Add abort message |
da366e2 (-1224) | OK | correct: 3845 / 3845; 25min | Matthias Krack | Adjust tolerance |
8bb6afe (-1225) | OK | correct: 3845 / 3845; 25min | 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; 27min | Matthias Krack | Fix INTENT attribute |
58f0607 (-1228) | OK | correct: 3845 / 3845; 23min | Frederick Stein | Specialize calculate_wavefunction to a single gaussian (#2247) |
a525afc (-1229) | OK | correct: 3845 / 3845; 24min | Matthias Krack | Add test for Intel/MKL 22.2 (2021.6.0) |
5127a7d (-1230) | OK | correct: 3845 / 3845; 27min | Matthias Krack | Fix INTENT attribute |
615aca1 (-1231) | OK | correct: 3845 / 3845; 28min | 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) | FAILED | correct: 347 / 412; failed: 65; 51min | Hans Pabst | DBM/benchmark: minor enhancements (#2242) |
52ce71a (-1236) | OK | correct: 3845 / 3845; 23min | Matthias Krack | Update arch file |
8e1155f (-1237) | OK | correct: 3845 / 3845; 25min | Matthias Krack | Align printout of the atomic coordinates |
ab6471d (-1238) | OK | correct: 3845 / 3845; 23min | Matthias Krack | Revise and tag MOLSYM printout |
11eb9ba (-1239) | OK | correct: 3845 / 3845; 27min | Matthias Krack | Adjust tolerances |
e985c5b (-1240) | FAILED | correct: 3843 / 3845; wrong: 2; 27min | Matthias Krack | Update arch files |
726aecf (-1241) | Matthias Krack | OpenBLAS 0.3.20 -> 0.3.21 | ||
dbc548b (-1242) | OK | correct: 3845 / 3845; 23min | Matthias Krack | Write proper error message |
14402e6 (-1243) | OK | correct: 3845 / 3845; 24min | 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; 23min | Jan Wilhelm | refactoring GW/RPA k-point code (#2231) |
4528110 (-1249) | OK | correct: 3845 / 3845; 23min | Juerg Hutter | Vibrational analysis: refactoring, prepare for Raman intensities (#2230) |
eb8545b (-1250) | OK | correct: 3845 / 3845; 23min | Jan Wilhelm | automatically extrapolate k-point mesh size for periodic GW calculations (#2229) |
ec9b4a4 (-1251) | OK | correct: 3845 / 3845; 23min | abussy | Fix threshold |
840caac (-1252) | OK | correct: 3845 / 3845; 23min | abussy | XAS_TDP| Allow the dumping of an excited state AMEW into a restart file |
4a74572 (-1253) | OK | correct: 3845 / 3845; 23min | abussy | RPA| limit time spent for low-scaling regtests |
6e29d70 (-1254) | OK | correct: 3845 / 3845; 23min | Matthias Krack | Fix build with shared libs |
277760f (-1255) | OK | correct: 3845 / 3845; 28min | Matthias Krack | Add periodicity cell printout |
2de0518 (-1256) | OK | correct: 3845 / 3845; 23min | Matthias Krack | Update arch files (COSMA 2.6.1) |
7a80486 (-1257) | OK | correct: 3845 / 3845; 28min | Frederick Stein | Bump COSMA to version 2.6.1 (#2217) |
a713c85 (-1258) | OK | correct: 3845 / 3845; 27min | abussy | RI-RPA| Allow for XC correction in ADMM RI-RPA |
dbdf36f (-1259) | OK | correct: 3842 / 3842; 26min | Frederick Stein | Adjust threshold (#2214) |
1f5c341 (-1260) | OK | correct: 3842 / 3842; 28min | Frederick Stein | Fix threshold (#2213) |
b6e5f42 (-1261) | FAILED | correct: 3841 / 3842; wrong: 1; 24min | Frederick Stein | Accelerate new SOS-MP2-gradient regtests (#2212) |
58535af (-1262) | OK | correct: 3842 / 3842; 24min | Frederick Stein | Fix dashboard (#2210) |
35eee55 (-1263) | OK | correct: 3842 / 3842; 28min | Frederick Stein | Implement SOS-MP2 Gradients (#2208) |
3150b46 (-1264) | OK | correct: 3837 / 3837; 23min | Juerg Hutter | Adjust regtest (#2206) |
04d8384 (-1265) | FAILED | correct: 3836 / 3837; wrong: 1; 23min | Matthias Krack | Update arch files (COSMA 2.6.0) |
00065fb (-1266) | FAILED | correct: 3836 / 3837; wrong: 1; 26min | Juerg Hutter | Optionally switch off ADMM XC correction in TDDFPT kernel (#2205) |
83879e1 (-1267) | OK | correct: 3832 / 3832; 22min | Ole Schütt | precommit: Add type annotations to precommit.py |
8c9193c (-1268) | Ole Schütt | precommit: Ignore .log files | ||
48dc2d0 (-1269) | OK | correct: 3832 / 3832; 23min | Frederick Stein | Bump COSMA to version 2.6.0 (#2198) |
866bbfb (-1270) | OK | correct: 3832 / 3832; 29min | Juerg Hutter | TDDFT/Linear Response : Add GAPW/GAPW_XC and ADMM/GAPW options (#2200) |
c2e3623 (-1271) | FAILED | correct: 3806 / 3807; wrong: 1; 23min | abussy | Adapt regtest threshold |
5bb27df (-1272) | OK | correct: 3807 / 3807; 26min | Ole Schütt | Restore version number for development branch |
30cb227 (-1273) | OK | correct: 3807 / 3807; 26min | abussy | RI_HFX| fix RI_FLAVOR test with smearing |
bc645f8 (-1274) | OK | correct: 3807 / 3807; 26min | abussy | Refactoring of the ADMM environment |
b9f877a (-1275) | OK | correct: 3807 / 3807; 26min | abussy | Stop the user from using non-implemented TDDFT kernels |
278eed1 (-1276) | OK | correct: 3807 / 3807; 26min | Juerg Hutter | def2 based MOLOPT all electron/small core pp basis sets for PBE (#2193) |
0eed7cc (-1277) | OK | correct: 3807 / 3807; 22min | abussy | better copies |
8ed2d75 (-1278) | OK | correct: 3807 / 3807; 22min | Ole Schütt | Manual: Add 2022.1 release |
efaae6c (-1279) | OK | correct: 3807 / 3807; 22min | Matthias Krack | Update arch files |
2caeb6f (-1280) | OK | correct: 3807 / 3807; 22min | Ole Schütt | DBM: Fix array bounds of per_thread_counters |
ba9089a (-1281) | OK | correct: 3807 / 3807; 22min | Frederick Stein | Fix 2nd order GAPW properties (#2189) |
f1821e6 (-1282) | OK | correct: 3807 / 3807; 23min | Ole Schütt | Remove version number from development branch |
20fe009 (-1283) | OK | correct: 3807 / 3807; 22min | abussy | Optionally print peak memory usage after each MD/Opt step |
df9cb2e (-1284) | OK | correct: 3807 / 3807; 26min | Alfio Lazzaro | Update DBCSR to v2.3.0 |
f72f471 (-1285) | OK | correct: 3807 / 3807; 22min | Matthias Krack | Add QS/regtest-gapw_xc to keepalive blacklist |
ef048ce (-1286) | Matthias Krack | Add requirement libint for regtest-tddfpt | ||
35df5c5 (-1287) | OK | correct: 3807 / 3807; 26min | Juerg Hutter | Add missing electron count to I-q26 and At-q26 potentials (#2182) |
f515968 (-1288) | OK | correct: 3807 / 3807; 22min | Juerg Hutter | GAPW/GAPW_XC regtest margin and code conventions (#2181) |
30093aa (-1289) | FAILED | correct: 3803 / 3807; wrong: 4; 26min | Ole Schütt | DBM: Speedup GPU kernel for tall and skinny blocks |
b1c14e6 (-1290) | FAILED | correct: 3803 / 3807; wrong: 4; 23min | Juerg Hutter | GAPW/GPAW_XC (#2178) |
cc2b7bf (-1291) | OK | correct: 3767 / 3767; 22min | 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; 26min | Matthias Krack | Print input selection for PERIODIC_EFIELD in output |
32ccd55 (-1295) | OK | correct: 3767 / 3767; 26min | Ole Schütt | Fix name collision due to dbm_tests |
80ba986 (-1296) | OK | correct: 3767 / 3767; 26min | 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; 25min | Matthias Krack | Update arch files |
0d952f3 (-1300) | Matthias Krack | libvori 220607 -> 220621 | ||
4346551 (-1301) | FAILED | correct: 3760 / 3761; wrong: 1; 29min | Martin Brehm | Voronoi Update |
2a94081 (-1302) | OK | correct: 3761 / 3761; 24min | 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; 29min | 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; 29min | 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; 30min | Matthias Krack | Update arch file |
da6a0b7 (-1313) | FAILED | correct: 3759 / 3761; failed: 2; 30min | abussy | RPA| low-scaling: change in batching strategy |
7794d63 (-1314) | FAILED | correct: 3759 / 3761; failed: 2; 24min | Sergey Chulkov | Fix missing MPI collectives in k-points DOS routine. Add NDIGITS keyword to control DOS precision |
2b8d33e (-1315) | FAILED | correct: 3759 / 3761; failed: 2; 24min | Alfio Lazzaro | Protect again empty blocks |
0ec9408 (-1316) | FAILED | correct: 3759 / 3761; failed: 2; 21min | 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) | FAILED | correct: 3759 / 3761; failed: 2; 21min | Matthias Krack | libvori 210412 -> 220607 |
afe23c7 (-1321) | Harald Forbert | fix memory leak in new localization | ||
2b3941e (-1322) | FAILED | correct: 3758 / 3761; failed: 3; 21min | Holly Judge | Add get_cell and get_qmmm_cell to libcp2k |
6c59600 (-1323) | FAILED | correct: 3758 / 3761; failed: 3; 21min | Ole Schütt | Speedup NEWTON-X regtests |
2a93ef0 (-1324) | FAILED | correct: 3758 / 3761; failed: 3; 22min | Harald Forbert | fix conventions |
9b7da12 (-1325) | FAILED | correct: 3758 / 3761; failed: 3; 25min | abussy | RPA| small i/o changes |
8f7e570 (-1326) | FAILED | correct: 3758 / 3761; failed: 3; 26min | Matthias Krack | Preserve suppression of keepalive mode after split of test directories |
278fffb (-1327) | FAILED | correct: 3758 / 3761; failed: 3; 22min | hforbert | Locpowf (#2154) |
aaa3bad (-1328) | FAILED | correct: 3759 / 3760; failed: 1; 25min | Matthias Krack | Adjust format for aligned printout |
835e49a (-1329) | FAILED | correct: 3759 / 3760; failed: 1; 21min | Frederick Stein | Add accidentally fully removed test directory (#2152) |
103e470 (-1330) | FAILED | correct: 3748 / 3749; failed: 1; 21min | Matthias Krack | Define missing keyword (#2150) |
c95bc90 (-1331) | FAILED | correct: 3748 / 3749; failed: 1; 21min | Ole Schütt | Shell: Extend input buffer to 1024 characters |
745c77d (-1332) | FAILED | correct: 3748 / 3749; failed: 1; 24min | Hans Pabst | ocl: removed installation warning about OpenCL backend (#2148) |
9bef181 (-1333) | FAILED | correct: 3748 / 3749; failed: 1; 25min | Frederick Stein | Split test directory (#2147) |
c0d14fd (-1334) | FAILED | correct: 3748 / 3749; failed: 1; 24min | Frederick Stein | WFC: Some refactorings (#2143) |
0246766 (-1335) | FAILED | correct: 3770 / 3771; failed: 1; 25min | 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) | FAILED | correct: 3766 / 3768; failed: 2; 26min | Ole Schuett | Docker: Fix Error message on i-pi test |
cde3636 (-1338) | Ole Schuett | Docker: Fix revision on coverage test | ||
0893e75 (-1339) | FAILED | correct: 3766 / 3768; failed: 2; 25min | abussy | RPA| Low-scaling gradients |
dfd5341 (-1340) | FAILED | correct: 3749 / 3751; failed: 2; 21min | Frederick Stein | MP2: Add more solvers (#2142) |
cea7bbc (-1341) | FAILED | correct: 3744 / 3745; failed: 1; 25min | 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) | FAILED | correct: 3744 / 3745; failed: 1; 29min | Alfio Lazzaro | Remove RMA tests |
54a8466 (-1345) | FAILED | correct: 3746 / 3747; failed: 1; 25min | Alfio Lazzaro | Enable RMA tests for any number of ranks (#2129) |
e1ebf74 (-1346) | FAILED | correct: 3730 / 3731; failed: 1; 25min | Pibemanden | Added Mulliken and Hirshfeld charges to the results framework |
433c71f (-1347) | Frederick Stein | MP2: Improve communication and memory management (#2137) | ||
45b7174 (-1348) | FAILED | correct: 3730 / 3731; failed: 1; 21min | Jan Wilhelm | only sum over neighbor cells if periodic boundary conditions are (#2136) |
c5bc1da (-1349) | FAILED | correct: 3729 / 3730; failed: 1; 21min | Ole Schütt | DBT: Fix array bounds in dbt_reshape |
9cdd11d (-1350) | FAILED | correct: 3729 / 3730; failed: 1; 21min | 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) | FAILED | correct: 3729 / 3730; failed: 1; 21min | Ole Schütt | Add OpenMP to most of the tensor code |
88f495e (-1355) | Ole Schuett | Replace clock_gettime() with omp_get_wtime() | ||
3d29584 (-1356) | FAILED | correct: 3729 / 3730; failed: 1; 24min | Matthias Krack | Add serial arch file for Darwin arm64 (Apple M1) |
2b4c62a (-1357) | FAILED | correct: 3729 / 3730; failed: 1; 24min | Matthias Krack | LIBXC 5.2.2 -> 5.2.3 |
9c6eb67 (-1358) | FAILED | correct: 3729 / 3730; failed: 1; 29min | 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) | FAILED | correct: 3729 / 3730; failed: 1; 25min | chrisahart | CDFT: Fix uninitialized variables dr_pw and origin |
4bf0fc6 (-1362) | FAILED | correct: 3729 / 3730; failed: 1; 27min | Matthias Krack | Do not generate arch files if requested |
a35688f (-1363) | Matthias Krack | Adaptations for Darwin | ||
e368cf3 (-1364) | FAILED | correct: 3729 / 3730; failed: 1; 23min | Juerg Hutter | OPTBAS: use cimpatible fm_struct (#2115) |
d19b00a (-1365) | FAILED | correct: 3729 / 3730; failed: 1; 25min | chrisahart | CDFT forces based on Hirshfeld partitioning of the electron density (#2111) |
6fcab5a (-1366) | Matthias Krack | Update arch files | ||
5e7252e (-1367) | FAILED | correct: 3727 / 3728; failed: 1; 24min | 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) | FAILED | correct: 3727 / 3728; failed: 1; 24min | Matthias Krack | SpFFT 1.0.5 -> 1.0.6 |
b4c08d0 (-1372) | Matthias Krack | SpLA 1.5.3 -> 1.5.4 | ||
bcfc1c8 (-1373) | FAILED | correct: 3727 / 3728; failed: 1; 21min | 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) | OK | correct: 3728 / 3728; 20min | Matthias Krack | Adjust tolerances |
5c7db59 (-1378) | Matthias Krack | GCC 11.2 -> 12.1 | ||
13fcfd8 (-1379) | OK | correct: 3728 / 3728; 26min | Juerg Hutter | Optbas bug fix (#2105) |
cdf7183 (-1380) | OK | correct: 3726 / 3726; 26min | 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; 22min | Juerg Hutter | OptBas fix work matrix blacs context (#2102) |
c9160ba (-1384) | OK | correct: 3725 / 3725; 22min | abussy | Laplace MP2| Small bug fix with stress tensor + refactoring |
4eb5f9a (-1385) | OK | correct: 3725 / 3725; 26min | Matthias Krack | Adjust tolerance |
493e0c1 (-1386) | OK | correct: 3725 / 3725; 24min | Taillefumier Mathieu | MP2: Release SPLA memory and always use generic integrate/collocate for distributed grids |
532c618 (-1387) | OK | correct: 3725 / 3725; 26min | Ole Schütt | Docker: Re-enable keepalive mode for GPU regtest |
cbe38c2 (-1388) | OK | correct: 3725 / 3725; 26min | Alfio Lazzaro | Update DBCSR to v2.3.0-rc1 |
701e9bc (-1389) | OK | correct: 3725 / 3725; 22min | Frederick Stein | Fix passed bounds (#2094) |
4e8ae07 (-1390) | OK | correct: 3725 / 3725; 22min | Juerg Hutter | Remove unused code in xTB response force (#2092) |
f369a0f (-1391) | OK | correct: 3725 / 3725; 26min | Matthias Krack | Add unit option |
f709b9e (-1392) | Matthias Krack | Update description | ||
d806034 (-1393) | OK | correct: 3725 / 3725; 26min | Frederick Stein | Fix MP2 gradients with different block sizes (#2089) |
2d15f91 (-1394) | OK | correct: 3724 / 3724; 26min | Frederick Stein | Cleanup offload_gemm (#2086) |
2fc723e (-1395) | OK | correct: 3724 / 3724; 26min | Ole Schütt | Fix conventions |
57db85b (-1396) | OK | correct: 3724 / 3724; 26min | Ole Schütt | Fix HIP on CUDA build |
9eaad38 (-1397) | OK | correct: 3724 / 3724; 26min | Ole Schütt | Docker: Use system gcc except for test_openmpi-psmp |
2d8b2ec (-1398) | OK | correct: 3724 / 3724; 26min | Matthias Krack | Remove arch file |
2a62c94 (-1399) | OK | correct: 3724 / 3724; 24min | Ole Schütt | Docker: Add workaround for HIP installer |
a166711 (-1400) | OK | correct: 3724 / 3724; 24min | 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; 26min | zc62 | Correct the description of `whittaker_c0a` (#2078) |
7c0d5bc (-1404) | OK | correct: 3724 / 3724; 25min | abussy | SOS-MP2| Small bug fix + performance opt |
85288d7 (-1405) | FAILED | correct: 3723 / 3724; wrong: 1; 26min | Hans Pabst | Updated section about OpenCL Devices (#2075) |
f37954c (-1406) | OK | correct: 3724 / 3724; 26min | Jan Wilhelm | k-points for the GW self-energy (#2073) |
f7c1f9c (-1407) | OK | correct: 3723 / 3723; 25min | Hans Pabst | Generate ARCH-files with OpenCL enabled (#2065) |
7d56303 (-1408) | OK | correct: 3723 / 3723; 22min | abussy | TDDFPT| fix HFX energy and forces |
a7bcd4e (-1409) | OK | correct: 3723 / 3723; 22min | Juerg Hutter | Basis optimization refactoring (#2071) |
6f2c231 (-1410) | FAILED | correct: 3723 / 3724; failed: 1; 26min | Matthias Krack | Update arch files: PLUMED 2.7.2 -> 2.8.0 |
c97a8d2 (-1411) | FAILED | correct: 3723 / 3724; failed: 1; 26min | Ole Schütt | Toolchain: Upgrade to Plumed 2.8.0 |
b5e7ecb (-1412) | FAILED | correct: 3723 / 3724; failed: 1; 29min | Ole Schütt | Stabilize Fist/regtest-plumed2/water.inp |
e97efa5 (-1413) | FAILED | correct: 3723 / 3724; failed: 1; 29min | Juerg Hutter | Refactoring of basis set optimization code (#2068) |
42d4634 (-1414) | OK | correct: 3724 / 3724; 25min | Hans Pabst | c11 vs gnu11 drops certain definitions (CLOCK_REALTIME) and function prototypes (#2066) |
a1dac8c (-1415) | OK | correct: 3724 / 3724; 26min | 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; 24min | abussy | Fix MP2 io |
1cf8ef6 (-1418) | OK | correct: 3724 / 3724; 24min | Hans Pabst | toolchain: support Intel MPI with GNU Compiler Collection (#2055) |
baec815 (-1419) | OK | correct: 3724 / 3724; 26min | Hans Pabst | Fixed directory path (#2052) |
62bb9b2 (-1420) | OK | correct: 3724 / 3724; 27min | Matthias Krack | Select legacy device |
44630b5 (-1421) | Matthias Krack | Toolchain: MPICH 3.3.2 -> 3.4.3 | ||
9d664f5 (-1422) | OK | correct: 3724 / 3724; 28min | 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; 29min | Frederick Stein | Fix threshold (#2042) |
a8f3eab (-1428) | abussy | RI_HFX| correct small bug in batched contraction | ||
932cbd0 (-1429) | OK | correct: 3724 / 3724; 26min | Frederick Stein | Fix coding conventions (#2040) |
719a107 (-1430) | OK | correct: 3724 / 3724; 28min | Ole Schütt | Dashboard: Add test for generic toolchain |
8e162c4 (-1431) | Ole Schütt | Docker: Add generic test and prod files | ||
8579f4e (-1432) | OK | correct: 3724 / 3724; 28min | Frederick Stein | Remove unnecessary MARK_USED macros (#2038) |
c73f66f (-1433) | OK | correct: 3724 / 3724; 28min | Frederick Stein | Add stress tensor terms with 2nd order Laplace functionals (#2037) |
721f5f9 (-1434) | OK | correct: 3722 / 3722; 28min | abussy | Implementation of low-scaling SOS-Laplace MP2 forces |
02040bf (-1435) | OK | correct: 3716 / 3716; 28min | Frederick Stein | Fix thresholds (#2036) |
d14dce1 (-1436) | OK | correct: 3716 / 3716; 28min | Hans Pabst | DBM: improved miniapp makefile (#2035) |
d38e67f (-1437) | OK | correct: 3716 / 3716; 28min | Hans Pabst | Prettify (#2034) |
1336b54 (-1438) | OK | correct: 3716 / 3716; 26min | Matthias Krack | Fix work array size |
94f77d7 (-1439) | FAILED | correct: 1428 / 1479; failed: 51; 48min | Ole Schütt | Offload: Move includes to fix __OFFLOAD |
ab3d7a3 (-1440) | OK | correct: 3716 / 3716; 26min | Frederick Stein | Add wb97x2 (Anna Hehn) (#2030) |
c1a0131 (-1441) | OK | correct: 3714 / 3714; 28min | Alfio Lazzaro | Update DBCSR v2.3.0-rc0 (#2011) |
956b57e (-1442) | FAILED | correct: 3713 / 3714; failed: 1; 26min | Ole Schütt | ARCH: Migrate CRAY-XC50-gnu.psmp to -D__OFFLOAD_CUDA |
0384af6 (-1443) | FAILED | correct: 3713 / 3714; failed: 1; 26min | 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) | OK | correct: 3714 / 3714; 26min | Matthias Krack | Do not use PW_CUDA |
479c46c (-1446) | OK | correct: 3714 / 3714; 26min | Ole Schütt | Toolchain: Stop linking libgslcblas |
ddacd51 (-1447) | OK | correct: 3714 / 3714; 28min | Matthias Krack | Drop libgslcblas |
32b7924 (-1448) | OK | correct: 3714 / 3714; 28min | Matthias Krack | Update link order (#1826) |
ae9f668 (-1449) | OK | correct: 3714 / 3714; 28min | Matthias Krack | OpenBLAS 0.3.19 -> 0.3.20 |
9f6ed41 (-1450) | OK | correct: 3714 / 3714; 28min | Harald Forbert | fix intent in dgemm offloading |
9901c36 (-1451) | OK | correct: 3714 / 3714; 29min | abussy | RI_HFX| fix stress tensor bug |
349cba1 (-1452) | OK | correct: 3714 / 3714; 28min | Hans Pabst | Offload: account for OpenCL (#2016) |
2efd1c6 (-1453) | OK | correct: 3714 / 3714; 28min | 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; 28min | Ole Schütt | Makefile: Use .cu extension also for HIP kernels |
dc175cd (-1456) | Ole Schütt | Dashboard: Fix host of hip-rocm-build test | ||
ea5bbbc (-1457) | OK | correct: 3714 / 3714; 28min | 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; 27min | Hans Pabst | dbcsr-acc: allow unknown gpu (#2012) |
86ecd84 (-1460) | OK | correct: 3714 / 3714; 27min | Hans Pabst | dbcsr-acc: revised build_dbcsr (#2010) |
75771c7 (-1461) | OK | correct: 3714 / 3714; 29min | Juerg Hutter | CP2K_FLAGS output regularized (#2009) |
0ecbbe5 (-1462) | OK | correct: 3714 / 3714; 27min | Ole Schütt | DBM: Fix resizing logic for device buffers |
820d80c (-1463) | OK | correct: 3714 / 3714; 28min | abussy | RI_HFX| much better sparsity management in RHO flavor forces |
8eb97d5 (-1464) | OK | correct: 3714 / 3714; 28min | Hans Pabst | dbm: minor correction related to miniapp (#2004) |
0178be2 (-1465) | OK | correct: 3714 / 3714; 28min | Frederick Stein | Refactor xc package (#2003) |
074125a (-1466) | OK | correct: 3714 / 3714; 28min | Matthias Krack | Update arch file (use cuda) |
003e52f (-1467) | OK | correct: 3714 / 3714; 28min | Ole Schütt | PW: Avoid confusing make with empty pw_gpu module |
ff401dc (-1468) | OK | correct: 3714 / 3714; 28min | 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; 28min | Ole Schütt | DBM: Fix CUDA performance regression |
8525f18 (-1471) | OK | correct: 3713 / 3713; 27min | Mert-csrg | Update input_cp2k_qmmm.F |
a400cd2 (-1472) | OK | correct: 3713 / 3713; 28min | 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; 29min | Ole Schütt | Toolchain: Disable DBCSR_ACC for HIP/ROCm |
66eea6d (-1478) | Ole Schütt | Fix HIP/ROCm compilation some more | ||
e563fa0 (-1479) | OK | correct: 3713 / 3713; 29min | Taillefumier Mathieu | compilation fixes (#1987) |
cc8ca8c (-1480) | OK | correct: 3713 / 3713; 26min | 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) | OK | correct: 3713 / 3713; 26min | Matthias Krack | Recover LIBS lines |
2a6a959 (-1485) | Juerg Hutter | TDDFT: enable state following using transition charge finger print (#1991) | ||
03d3595 (-1486) | OK | correct: 3712 / 3712; 26min | Matthias Krack | Fix link order |
df37791 (-1487) | Matthias Krack | Update arch files for regression testing | ||
9977bfd (-1488) | FAILED | Compilation failed | 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) | FAILED | Compilation failed | Hans Pabst | DBCSR: generate dependency depending on GPUVER (#1986) |
76175a8 (-1492) | FAILED | Compilation failed | Ole Schütt | DBM: Implement retain_sparsity for dbm_multiply |
95ff93a (-1493) | FAILED | Compilation failed | 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; 28min | Frederick Stein | Fix dashboard (#1980) |
710c922 (-1496) | OK | correct: 3712 / 3712; 28min | Ole Schütt | benchmarks: Enable ELPA for RI-MP2_ammonia.inp |
9212315 (-1497) | OK | correct: 3712 / 3712; 26min | Juerg Hutter | Fix TDDFPT dipole form input (#1977) |
98ecb99 (-1498) | OK | correct: 3711 / 3711; 28min | 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; 26min | Ole Schütt | Dashboard: Revive generate_regtest_survey.py |
18911e0 (-1507) | OK | correct: 3696 / 3696; 28min | Frederick Stein | Fix preprocessor macros (#1976) |
96926d9 (-1508) | OK | correct: 3696 / 3696; 26min | Juerg Hutter | TDDFPT transition dipole calculation: (#1975) |
e3747cb (-1509) | OK | correct: 3696 / 3696; 28min | Frederick Stein | Add LibXC equivalents to ADMM exchange potentials (#1972) |
3ae2ef7 (-1510) | OK | correct: 3688 / 3688; 28min | Ole Schütt | benchmarks: Tune RI-MP2_ammonia.inp to emphasis dgemms |
8301c52 (-1511) | OK | correct: 3688 / 3688; 27min | Matthias Krack | Facilitate build of a (generic) statically linked CP2k binary |
2e63670 (-1512) | Juerg Hutter | MOLOPT Basis for Au q19, fix Pt q18 (#1969) | ||
22356be (-1513) | OK | correct: 3688 / 3688; 29min | 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; 26min | 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; 26min | Ole Schütt | regtesting: Print test values again to restore survey |
d1d1b08 (-1520) | OK | correct: 3688 / 3688; 27min | Ole Schütt | Link to docker from top level readme and INSTALL.md |
0090174 (-1521) | OK | correct: 3688 / 3688; 26min | Ole Schütt | Docker: Add README and small tweaks |
e385615 (-1522) | OK | correct: 3688 / 3688; 28min | Matthias Krack | Update arch files |
38cbf0e (-1523) | OK | correct: 3688 / 3688; 28min | Matthias Krack | Update ELPA version in CRAY arch file |
52a7d92 (-1524) | OK | correct: 3688 / 3688; 27min | Ole Schütt | Docker: Add production images |
f276815 (-1525) | Ole Schütt | Docker: User build context for all images | ||
75fc08f (-1526) | OK | correct: 3688 / 3688; 26min | Ole Schütt | Toolchain: Upgrade to ELPA 2021.11.002 |
d40d240 (-1527) | OK | correct: 3688 / 3688; 25min | hforbert | add CMD to PINT from richard beckman (#1957) |
f2b1148 (-1528) | OK | correct: 3686 / 3686; 26min | marcella | Added option in TP-XAS: write a full restart file from the XAS-SCF (#1958) |
afe1d75 (-1529) | OK | correct: 3686 / 3686; 25min | Frederick Stein | Make calculation of total density in calculate_rho_elec optional (#1955) |
8fcb233 (-1530) | OK | correct: 3686 / 3686; 28min | Matthias Krack | Update dashboard |
d0d3b43 (-1531) | Matthias Krack | Update CRAY-XC50 arch file after Piz Daint maintenance | ||
dc0cc33 (-1532) | OK | correct: 3686 / 3686; 28min | Matthias Krack | Update dashboard |
c4c10da (-1533) | OK | correct: 3686 / 3686; 28min | Matthias Krack | Update CRAY-XC40 arch file after Piz Daint maintenance |
2052087 (-1534) | OK | correct: 3686 / 3686; 28min | Ole Schütt | grid: Avoid name collision of C-bound procedures |
903cfe9 (-1535) | OK | correct: 3686 / 3686; 28min | Juerg Hutter | Set defaults method dependent for sTDA MN exponents (#1946) |
2f1076a (-1536) | OK | correct: 3685 / 3685; 28min | 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; 26min | Juerg Hutter | Remove KERNEL FLEX option (#1939) |
73726b2 (-1540) | OK | correct: 3685 / 3685; 28min | Juerg Hutter | Change units for IR intensities in MODE_SELECTIVE calculations (#1938) |
6e81554 (-1541) | OK | correct: 3685 / 3685; 28min | Ole Schütt | Adjust threshold of H2O-gapw-all_localize_crazy_noortho.inp |
ef0058a (-1542) | Frederick Stein | Fix dgemm counters in MP2 (#1934) | ||
a177d9e (-1543) | OK | correct: 3685 / 3685; 28min | Matthias Krack | No keepalive mode for tests using libvori |
6f4da46 (-1544) | FAILED | Compilation failed | Ole Schütt | Shell: Bump version to signify changed LIBXC section |
7d5a36e (-1545) | FAILED | Compilation failed | 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; 28min | Ole Schütt | Docker: Fix convention test |
4013113 (-1548) | Ole Schütt | Remove old Dockerfiles | ||
614d78c (-1549) | OK | correct: 3685 / 3685; 28min | Matthias Krack | Update to LIBXC 5.2.2 |
85e7b7d (-1550) | OK | correct: 3685 / 3685; 28min | Eisuke Kawashima | Python: PEP8 fixes (#1926) |
2e46d64 (-1551) | OK | correct: 3685 / 3685; 28min | Ole Schütt | Docker: Generate dockerfiles for remaining CI tests |
b639cfd (-1552) | OK | correct: 3685 / 3685; 27min | Frederick Stein | Bump LibXC to version 5.2.2 (#1924) |
1e1c6d4 (-1553) | OK | correct: 3685 / 3685; 29min | Frederick Stein | Fix unused variable (#1923) |
38b4e3b (-1554) | Frederick Stein | Remove deprecated sections LIBXC and KE_LIBXC (#1921) | ||
f0d6ce0 (-1555) | OK | correct: 3686 / 3686; 28min | Ole Schütt | Docker: Fix arch of CUDA and HIP tests |
7ca881c (-1556) | OK | correct: 3686 / 3686; 28min | Juerg Hutter | GAPW Voronoi integration (#1919) |
56719ef (-1557) | OK | correct: 3684 / 3684; 28min | Alfio Lazzaro | Remove deprecated HIP functions (#1918) |
13e1999 (-1558) | OK | correct: 3684 / 3684; 28min | Ole Schütt | Docker: Generate dockerfiles for testing CUDA and HIP |
ff874fc (-1559) | OK | correct: 3684 / 3684; 28min | Juerg Hutter | Several small updates (#1916) |
2efb191 (-1560) | OK | correct: 3698 / 3698; 27min | Ole Schütt | Docker: Towards generated Dockerfiles |
0076270 (-1561) | Ole Schütt | Toolchain: Fix install_cmake.sh for unsupported architectures | ||
3325af6 (-1562) | FAILED | correct: 3697 / 3698; failed: 1; 27min | Ole Schütt | DBT: Workaround CCE error |
21c490e (-1563) | OK | correct: 3698 / 3698; 28min | Dr. Mathieu Taillefumier | Fix for fft performance regression |
2124558 (-1564) | OK | correct: 3698 / 3698; 26min | Dr. Mathieu Taillefumier | openmp compilation fix |
19aad5a (-1565) | OK | correct: 3698 / 3698; 25min | Eisuke Kawashima | Fix various shellcheck warnings |
8f2b88f (-1566) | Eisuke Kawashima | Update Fugaku arch file and remove K | ||
42ca893 (-1567) | OK | correct: 3698 / 3698; 28min | abussy | RI_HFX| Simplification/optimization of trace for force evaluations |
4308454 (-1568) | OK | correct: 3698 / 3698; 28min | 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; 25min | Alfio Lazzaro | Protect against when GPU compilation is requested, but no PW (#1905) |
1ff4b5a (-1574) | OK | correct: 3698 / 3698; 29min | Frederick Stein | Bump LibXC to version 5.2.0 (#1899) |
7c4b398 (-1575) | Matthias Krack | Update dashboard | ||
cf06797 (-1576) | Matthias Krack | Update GNU and Intel arch files | ||
f309fd5 (-1577) | Matthias Krack | Use POSIX compliant syntax | ||
22173ba (-1578) | OK | correct: 3698 / 3698; 30min | Hans Pabst | Issue #1889: revised PR #1879 (#1898) |
17efb48 (-1579) | OK | correct: 3698 / 3698; 29min | Eisuke Kawashima | Fix INTENT of calc_energy_func_der |
d199860 (-1580) | OK | correct: 3698 / 3698; 57min | Matthias Krack | Add arch file for GNU aarch64 (arm64) |
afcbbb4 (-1581) | OK | correct: 3698 / 3698; 27min | 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; 28min | 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; 28min | Matthias Krack | Retire ARMv7l regression tester |
5f1ba90 (-1588) | OK | correct: 3698 / 3698; 28min | Matthias Krack | Update dashboard |
2ce3ac7 (-1589) | OK | correct: 3698 / 3698; 28min | Dr. Mathieu Taillefumier | New version of sirius |
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Page last updated: 2024-05-17T02:20:16