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| Commit | Status | Summary | Author | Commit Message |
|---|---|---|---|---|
| c5411e0 (0) | Ole Schütt | Docker: Migrate ssmp test to CMake | ||
| 3ae08ec (-1) | Ole Schütt | Docker: Add libxsmm and spglib to Ubuntu based tests | ||
| ee725ff (-2) | OK | Performance test took 34 minutes. | Hans Pabst | dbm: leverage MPI_Alloc_mem/MPI_Free_mem (#3413) |
| be1f588 (-3) | Hans Pabst | abc_contract_xsmm code cleanup and comments | ||
| f30e229 (-4) | Ole Schütt | Docker: Migrate ASE, AiiDA, i-PI, and Gromacs tests to CMake | ||
| 1bee5d4 (-5) | Matthias Krack | Add -ld_classic linker flag only for Darwin arm64 | ||
| 9843133 (-6) | Matthias Krack | Add -ld_classic linker flag for Darwin-arm64 | ||
| 3e3454a (-7) | Matthias Krack | Stay with gcc version 13 for the time being | ||
| 3b1562d (-8) | Matthias Krack | OpenBLAS 0.3.26 -> 0.3.27 | ||
| 1425fcd (-9) | OK | Performance test took 32 minutes. | 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) | dependabot[bot] | Bump jinja2 from 3.1.3 to 3.1.4 in /tools/precommit | ||
| a98737d (-14) | dependabot[bot] | Bump werkzeug from 3.0.1 to 3.0.3 in /tools/precommit | ||
| e39d237 (-15) | Hans Pabst | * Removed reductions determining buffer-sizes and removed initial allocation at call-side - Determining any maximum buffer-size at call-side removed. - Allocation at call-side removed. | ||
| 9381559 (-16) | Hans Pabst | * Allocate work buffers internal to abc_contract_xsmm - Determining any maximum buffer-size at call-side can be removed later - Allocation at call-side can be removed later | ||
| ba355aa (-17) | Hans Pabst | * Internalize allocation in abc_contract_xsmm - Deallocate ccp_buffer and cpp_buffer in principle (ALLOCATABLEs are deallocated when scope of declaration is left). - Code/format cleanup. * TODO - Adjust abc_contract_xsmm to always follow an optimal contraction flow (independent of buffer size). - Investigate abc_contract_xsmm to optionally write final result right away (flexible stride). - Investigate combining abc_contract_xsmm and abc_contract. | ||
| f937018 (-18) | Ole Schütt | Docker: Upgrade CMake test to Ubuntu 24.04 | ||
| 374b731 (-19) | Ole Schütt | Docker: Migrate minimal test to CMake | ||
| 1aa8b44 (-20) | Ole Schütt | Fix version in CMakeLists.txt | ||
| db03bd3 (-21) | Ole Schütt | Docker: Migrate GCC tests to CMake | ||
| b1f098b (-22) | Ole Schütt | Fix conventions after upgrade to GCC 13 | ||
| aeba166 (-23) | Hans Pabst | Optimal contraction flow in ab_contract | ||
| 4b87d2f (-24) | Mia Schambeck | Fix small typo in spectral function code | ||
| 2a57904 (-25) | Ole Schütt | Fix doxygen build | ||
| 95a2470 (-26) | Hans Pabst | Reduced intermediate/temporary memory consumption of abc_contract | ||
| 908860e (-27) | Hans Pabst | Fixed leading dimensions of #3380 in BLAS based code-path (#3388) | ||
| fef33bd (-28) | Ole Schütt | Docker: Fix i386 test | ||
| 41b088e (-29) | Ole Schütt | Dashboard: Add test for GCC 13 | ||
| 7137784 (-30) | Ole Schütt | Regtesting: Handle unparsable results | ||
| 4dbdcdf (-31) | Ole Schütt | precommit: Upgrade to Ubuntu 24.04 | ||
| 2872709 (-32) | Ole Schütt | Docker: Upgrade to Ubuntu 24.04 | ||
| 3add494 (-33) | OK | Performance test took 38 minutes. | Mathieu Taillefumier | [PWDFT] SIRIUS returns -T S for the entropic term |
| b92d9c7 (-34) | Hans Pabst | Revised tensor contractions (#3380) | ||
| db3ef62 (-35) | Juerg Hutter | Check for not supported stress tensor in TDDFT (#3377) | ||
| 25edd69 (-36) | Hans Pabst | DBM: OpenCL implementation (#3375) | ||
| 17d3be3 (-37) | Hans Pabst | Extra argument about number of repetitions of a kernel | ||
| 6a2e663 (-38) | Cristian Le | Add Badges! | ||
| 9dbea54 (-39) | Logan Ward | Introduce SETPOSFILE as a command in cp2k_shell | ||
| 613b5c7 (-40) | marcella | EMD: output (#3373) | ||
| cd0efa8 (-41) | IlyaFed | Remove regtest for print Wannier and Cube in LOW SPIN ROKS | ||
| f75843a (-42) | IlyaFed | Set CPABORT to PRINT MO_CUBES and WANNIER_CENTERS in the LOW SPIN ROKS method | ||
| 94519a5 (-43) | IlyaFed | Fixed an error in the output of MO for ROKS | ||
| 34ef472 (-44) | Hans Pabst | Accept H100 and reuse A100 tuned parameters w/ ARCH_NUMBER=90 | ||
| 632bbc2 (-45) | Juerg Hutter | HFXLR using erfx/x potential (#3370) | ||
| ccc2433 (-46) | Cristian Le | Synchronize with Fedora downstream | ||
| 7a36141 (-47) | Ole Schütt | Toolchain: Verify checksum of DeePMD tar-ball | ||
| b279b6b (-48) | OK | Performance test took 36 minutes. | Matthias Krack | Intel oneapi-hpckit 2023.2.1 -> 2024.0.1 |
| b75b835 (-49) | Andrey Sinyavskiy | TODO comment | ||
| df33e8b (-50) | Andrey Sinyavskiy | pretty | ||
| b813477 (-51) | Andrey Sinyavskiy | Two new subroutines which give correct determinant signs even in parallel environment with any number of ranks and threads | ||
| adfb00c (-52) | Hans Pabst | Slightly revised build_3c_integrals (#3360) | ||
| 1f285aa (-53) | Hans Pabst | Better leverage mathconstants module (#3359) | ||
| b195825 (-54) | Frederick Stein | MP2: Fix block size | ||
| e7e05ae (-55) | Mia Schambeck | Add option to export GW spectral function only for specific levels | ||
| fc01726 (-56) | dependabot[bot] | Bump gunicorn from 21.2.0 to 22.0.0 in /tools/precommit | ||
| 1a29073 (-57) | OK | Performance test took 36 minutes. | marcella | E-field restart and output (#3354) |
| e5fdd81 (-58) | Frederick Stein | AS: Add truncated Coulomb potential | ||
| 0f64430 (-59) | Frederick Stein | AS: Perform second contraction step with FM instead of DBCSR | ||
| b977e33 (-60) | Andreas Knüpfer | Fix format in benchmark input file | ||
| 10d5862 (-61) | OK | Performance test took 35 minutes. | Ole Schütt | Manual: Add support for youtube videos |
| 0c0c0a7 (-62) | Matthias Krack | Update arch files | ||
| 1b0cf29 (-63) | Matthias Krack | Remove false warning | ||
| 2ed94b8 (-64) | Frederick Stein | Remove BROYDEN_MIXING_NEW option (#3346) | ||
| 3204c26 (-65) | Matthias Krack | Sync pseudopotential database files with cp2k-data repository | ||
| f529a54 (-66) | OK | Performance test took 35 minutes. | Matthias Krack | Fix logic |
| bfb26d4 (-67) | Matthias Krack | Check first if file exists | ||
| 58e3e09 (-68) | Cristian Le | fedora: Optimize builds (#3268) | ||
| 30f14bb (-69) | Matthias Krack | Update arch files | ||
| d886f95 (-70) | Matthias Krack | HDF5 rollback to version 1.14.2 | ||
| e659f8d (-71) | Matthias Krack | Update Darwin arch file for HDF5 | ||
| 1fff5d3 (-72) | Matthias Krack | Add libsz only if available | ||
| d9129d6 (-73) | Matthias Krack | HDF5 1.14.2 -> 1.14.3; use cmake | ||
| 18d5567 (-74) | Cristian Le | Update spack spglib | ||
| bc51660 (-75) | Cristian Le | Use upstream spglib interface | ||
| e73a9c7 (-76) | BelizSertcan | Improve element comparison in reftraj | ||
| 7e88900 (-77) | Rocco Meli | Upgrade to DLA-Future 0.4.0 | ||
| 0de0cc2 (-78) | Matthias Krack | Change build type for spglib from Release to RelWithDebInfo | ||
| a9c8be5 (-79) | Matthias Krack | CMake 3.28.1 -> 3.29.0 | ||
| 330c21a (-80) | Mia Schambeck | Fix spectral function for evGW0 | ||
| e998838 (-81) | Taillefumier Mathieu | [PWDFT] Print the free energy (#3336) | ||
| f7c1873 (-82) | OK | Performance test took 34 minutes. | Max Graml | BSE: Fix conventions |
| e3caab8 (-83) | Ole Schütt | Adjust 5 regtests | ||
| 05e7fda (-84) | Max Graml | Add methods section for Bethe-Salpeter | ||
| 719f941 (-85) | Mathieu Taillefumier | [cmake] Fix a typo | ||
| ffcbeb7 (-86) | dependabot[bot] | Bump black from 23.11.0 to 24.3.0 in /tools/precommit | ||
| 0cb0118 (-87) | Matthias Krack | Drop spglib in gcc8 test | ||
| c107214 (-88) | Matthias Krack | Disable SPGLIB tests | ||
| 2b5f929 (-89) | Matthias Krack | SPGLIB 1.16.2 -> 2.3.1 | ||
| aa4adac (-90) | OK | Performance test took 34 minutes. | Hans Pabst | DBM: introduced OpenCL support (#3321) |
| b59d163 (-91) | Hans Pabst | Legacy build_dbcsr cleanup (#3319) | ||
| ae6dcbd (-92) | Juerg Hutter | TDDFT State Following (#3320) | ||
| 14aa9ca (-93) | Alfio Lazzaro | Update DBCSR | ||
| 4b070db (-94) | Hans Pabst | Offload: support OpenCL | ||
| 5f6c7e9 (-95) | OK | Performance test took 35 minutes. | Matthias Krack | Tiled-MM v2.2 -> v2.3 |
| cebb65e (-96) | Matthias Krack | OpenBLAS 0.3.25 -> 0.3.26 | ||
| 5975982 (-97) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| 21952e7 (-98) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| 52048db (-99) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| 9f42ed8 (-100) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| 13b5917 (-101) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| ded7274 (-102) | Hans Pabst | DBM: introduced command line options for miniapp and adjusted some code format | ||
| 990486a (-103) | Ole Schütt | Fix deadlock in build_core_ppnl | ||
| 2814a74 (-104) | Ole Schütt | BSE: Fix conventions | ||
| 183cd10 (-105) | Ole Schütt | Disable ELPA for tests/QS/regtest-almo-2/ion-pair.inp | ||
| 6a30819 (-106) | Max Graml | Bethe Salpeter equation for molecules (#3308) | ||
| cdee4f2 (-107) | Matthias Krack | Include SpLA lib explicitly | ||
| 8976884 (-108) | Juerg Hutter | Remove auto basis option for ADMM (#3307) | ||
| 2204749 (-109) | marcella | bug fix in reading a repeated input keyword (#3304) | ||
| dca71f4 (-110) | Juerg Hutter | Improve TDDFPT output for MD and state following (#3302) | ||
| 0833382 (-111) | OK | Performance test took 35 minutes. | marcella | projection on reference in RTP (#3298) |
| dd7ddc2 (-112) | Juerg Hutter | Bug fix tapering function for HFX LR (#3300) | ||
| 8b9dca2 (-113) | Andre Borrfors | fixed typo in density print key | ||
| 9dbc35b (-114) | BelizSertcan | option to change the unit of HFXLR cutoff radius (#3295) | ||
| 38a20dc (-115) | Ole Schütt | Rename reference Graml2023 to Graml2024 | ||
| 7c94dfa (-116) | André Nyberg Borrfors | restructure E_DENSITY_CUBE printing procedure and default behavior (#3289) | ||
| 5d0137b (-117) | Hans Pabst | Fixed some typos in code comments and abort messages | ||
| 17b9f55 (-118) | Hans Pabst | Make use of SIMD directives | ||
| b664c11 (-119) | Hans Pabst | Various smaller fixes or improvements | ||
| 39d9274 (-120) | JWilhelm | update reference Graml2023 | ||
| de63a46 (-121) | JWilhelm | Adjust TEST_FILES for printing the GW eigenvalues for a reduced number of k-points | ||
| 622040b (-122) | JWilhelm | use k <-> -k symmetry to reduce k-points for GW DOS and LDOS | ||
| b765ff6 (-123) | Hans Pabst | Avoid invariant hash-calculation. | ||
| 904d571 (-124) | OK | Performance test took 35 minutes. | Juerg Hutter | Primitives for MinBas expansion can be set in input (#3288) |
| 45cb7bc (-125) | Andre Borrfors | add option to ignore core charge when printing density cube | ||
| 613b517 (-126) | Ole Schütt | Manual: Update description of xc section | ||
| 39e565f (-127) | Ole Schütt | Manual: Set TOC maxdepth=2 in subfolder indexes | ||
| a608be7 (-128) | Ole Schütt | Stabilize tests/QS/regtest-almo-2/ion-pair.inp | ||
| 1242c8f (-129) | Ole Schütt | Increase ScaLAPACK default block size to 64 | ||
| 5417965 (-130) | Ole Schütt | Fist: Fix segfault for systems without dihedrals | ||
| 0f47048 (-131) | Ole Schütt | Manual: Create folder for Optical Spectroscopy | ||
| 143fc55 (-132) | Ole Schütt | Manual: Create folder for Hartree-Fock Exchange | ||
| 4c9fa10 (-133) | Ole Schütt | Manual: Add placeholder page for Delta SCF method | ||
| 5fc55b2 (-134) | Ole Schütt | Manual: Migrate howto:rtp_field_xas from wiki (Orig. Author: Guillaume Le Breton) | ||
| 88f4f8a (-135) | Ole Schütt | Manual: Migrate howto:delta_kick from wiki (Orig. Author: Guillaume Le Breton) | ||
| 091ac2d (-136) | Ole Schütt | Manual: Create folder for X-Ray Spectroscopy | ||
| 9fa292d (-137) | Juerg Hutter | Stop calculation if nl-vdW functionals are requested for Energy Correction (#3278) | ||
| 47690d8 (-138) | Juerg Hutter | Uncontracted basis option for HFXSR (#3276) | ||
| d3f223a (-139) | OK | Performance test took 34 minutes. | Matthias Krack | cp2k -> cp2k_shell |
| 3c67c05 (-140) | Matthias Krack | New ASE config file syntax and default name | ||
| 5657867 (-141) | Juerg Hutter | TDA Kernel methods (#3273) | ||
| 7d0f9bf (-142) | Rocco Meli | Use computed eigenvectors instead of required eigenvectors to determine ScaLAPACK fallback (#3270) | ||
| 41a4030 (-143) | Frederick Stein | Fix conventions (#3272) | ||
| 728ff8f (-144) | Matthias Krack | Line length shortened | ||
| ac3fa93 (-145) | Matthias Krack | Code simplified and hint added | ||
| 7eeddba (-146) | OK | Performance test took 36 minutes. | 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) | Juerg Hutter | Ge-At MOLOPT UZH basis sets update (#3266) | ||
| e2c8b65 (-158) | Mathieu Taillefumier | [SIRIUS] fix invalid memory access | ||
| 99544d1 (-159) | Juerg Hutter | Current (#3264) | ||
| 38c209c (-160) | Juerg Hutter | Update README.md | ||
| 14e4311 (-161) | Andre Borrfors | added print key for RTP/EMD energy components | ||
| 5b318d8 (-162) | Taillefumier Mathieu | Fix uninitialized variable (#3261) | ||
| 26e5994 (-163) | OK | Performance test took 34 minutes. | Matthias Krack | Fix arch file (add HDF5 explicitly) |
| 577b676 (-164) | OK | Performance test took 34 minutes. | Matthias Krack | Revert #3247 |
| 224389f (-165) | Matthias Krack | Adapt tolerances for testing | ||
| 0f1b82f (-166) | Rocco Meli | fix cmake relwithdebinfo build | ||
| 94016fe (-167) | Ole Schütt | Manual: Add links to RI-HFX page | ||
| 8dc197e (-168) | Ole Schütt | Docker: Fix i-PI test | ||
| a1add34 (-169) | Matthias Krack | Accelerate slow tests; add debug tags in output | ||
| 3fb1386 (-170) | Matthias Krack | Include DeePMD into testing | ||
| 1aa3ad7 (-171) | Matthias Krack | Drop testing of Sirius on Piz Daint (daint-gpu) | ||
| 8d2419c (-172) | OK | Performance test took 35 minutes. | Ole Schütt | MPI: Remove CONTIGUOUS from mp_free_mem to work around Flang bug |
| b8aa4e1 (-173) | abussy | Low-scaling post-HF documentation | ||
| f924fb4 (-174) | abussy | Fix minor RI-HFX forces bug | ||
| aa911b9 (-175) | Juerg Hutter | Enable density matrix and KS matrix output in DFTB/xTB (#3240) | ||
| 0e1ed63 (-176) | Matthias Krack | Update reference values | ||
| f016af2 (-177) | Matthias Krack | Do not change occupied MOs before printout | ||
| d90c47c (-178) | abussy | RI-HFX (incl. k-points) docs/tuto | ||
| d6c1e18 (-179) | robinzyb | update CP2K arch file with deepmd for Piz Daint, CSCS, GPU partition | ||
| 3754164 (-180) | Matthias Krack | Adapt tolerance | ||
| bfded9a (-181) | Ole Schütt | Toolchain: Add leak suppression for DeePMD | ||
| 22538ec (-182) | Matthias Krack | Print virtual orbital information with OT only after SCF convergence | ||
| d9ee689 (-183) | abussy | TDDFPT forces regtest update | ||
| 0907a84 (-184) | Matthias Krack | Update reference values | ||
| 3e3e97b (-185) | Matthias Krack | Fix #3217 (printout of eigenvalues and eigenvectors for unoccupied orbitals with OT) | ||
| d6703fd (-186) | abussy | Tighten TDDFPT force regtest input params | ||
| 8394fc1 (-187) | abussy | Updated ref values for HFX response forces | ||
| 1f648ed (-188) | Hsiaoyi Tsai | fix overlap derivatives (#3225) | ||
| a32efcc (-189) | Juerg Hutter | Update regtests (#3226) | ||
| bde1f30 (-190) | abussy | Clarify RI-HFXk input | ||
| e1e5a3e (-191) | OK | Performance test took 33 minutes. | Matthias Krack | Apply default indentation |
| 6b6e172 (-192) | Matthias Krack | Revise file extensions, use template as test input | ||
| f76adae (-193) | Matthias Krack | Indent @-directives and set them upercase | ||
| 233cc04 (-194) | Juerg Hutter | Bug fix screening in hfx_derivatives (#3221) | ||
| 54edd9b (-195) | Matthias Krack | Update arch files for SIRIUS 7.5.2 | ||
| dcfa1d5 (-196) | Matthias Krack | Add test inputs for common 3-site water models | ||
| 3b6314e (-197) | Matthias Krack | Introduce @FFTYPE directive | ||
| 141400e (-198) | Matthias Krack | Rename folder data/Fist to data/forcefield_section | ||
| 37739df (-199) | Frederick Stein | Update OpenMPI (#3216) | ||
| 6e730ce (-200) | Taillefumier Mathieu | PWDFT: Print the band gap and total energy | ||
| 75a566c (-201) | Ole Schütt | Manual: Add more links to placeholder pages | ||
| 60be3d2 (-202) | Ole Schütt | Manual: Migrate howto:resp from wiki (Orig. Author: Dorothea Golze) | ||
| e4dcdfe (-203) | Ole Schütt | Manual: Migrate howto:geometry_optimisation from wiki (Orig. Author: Lianheng Tong) | ||
| 34a199b (-204) | Ole Schütt | Manual: Migrate howto:langevin_regions from wiki (Orig. Author: Lianheng Tong) | ||
| 7b8daa9 (-205) | Ole Schütt | Manual: Migrate howto:xas_tdp from wiki (Orig. Author: Augustin Bussy) | ||
| df7e584 (-206) | Orion Poplawski | Allow setting CP2K_DATA_DIR | ||
| 1f31a16 (-207) | dependabot[bot] | precommit: Bump jinja2 from 3.1.2 to 3.1.3 | ||
| 45e4a22 (-208) | Futaki Haduki | Manual: Add DeePMD-kit documentation | ||
| d73a108 (-209) | Matthias Krack | Highlight section and keyword names with hyphens too | ||
| 48d3695 (-210) | abussy | ECP nuclear gradients | ||
| 644f5a7 (-211) | Sergey Chulkov | External potential: Do not re-parse potential function at each grid-point | ||
| 8485e0d (-212) | OK | Performance test took 37 minutes. | Jan-Robert Vogt | TDDFT+SOC: Fix oscillator strength within length and velocity representation |
| 9220113 (-213) | Ole Schütt | Manual: Prepare for new GW / BSE page | ||
| 9e76ba5 (-214) | 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) | Juerg Hutter | Bug fix for parallel runs: state following with ADDED_MOS (#3199) | ||
| 969d126 (-219) | Futaki Haduki | Add support for DeePMD | ||
| 0904149 (-220) | OK | Performance test took 34 minutes. | Ole Schütt | Increase development version after 2024.1 release |
| b4a17a5 (-221) | Ole Schütt | update to 2024 | ||
| c078969 (-222) | OK | Performance test took 34 minutes. | Ole Schütt | Manual: Touch up page names and titles |
| 8a6106c (-223) | Ole Schütt | Add missing initializer to post_scf_bandstructure_type | ||
| da658c2 (-224) | Ole Schütt | Docker: Add workaround for pika thread binding | ||
| 94ac44b (-225) | Ole Schütt | Regtesting: Use --bind-to none by default | ||
| bf6c9a4 (-226) | Jan Wilhelm | Print LDOS in units of 1/(eV*Å^2) (LDOS is integrated in z direction) | ||
| ad61d0f (-227) | Matthias Krack | Update benchmark input (suppress abort) | ||
| d8a4189 (-228) | Rocco Meli | Docker: Speedup Spack build | ||
| afdde75 (-229) | Rocco Meli | cleanup old spack dockerfiles | ||
| fdb0e7a (-230) | abussy | Clearer ECP gradient abort messages | ||
| 7123f6c (-231) | FAILED | Running RI-HFX_H2O-32.inp failed. | Matthias Krack | OpenBLAS 0.3.24 -> 0.3.25 |
| 5e85b02 (-232) | Matthias Krack | CMake 3.27.6 -> 3.28.1 | ||
| 9dc6857 (-233) | Ole Schütt | Add 2b6ea5 to .git-blame-ignore-revs | ||
| 7614ada (-234) | abussy | Fix simplified ADMM input | ||
| 2b6ea54 (-235) | Ole Schütt | Format all input files | ||
| fafc004 (-236) | Ole Schütt | precommit: Add input file formatter | ||
| 1523242 (-237) | Ole Schütt | Remove/Rename/Tweak spurious input files | ||
| f30fb4d (-238) | Ole Schütt | Remove abandoned Spack files | ||
| 6ed950b (-239) | Rocco Meli | Add experimental support for DLA-Future eigensolver | ||
| 6157caa (-240) | 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) | abussy | Put libgrpp calls in OMP CRITICAL | ||
| 0dfeee1 (-243) | Ole Schütt | Drop support for NDEBUG | ||
| 49d8227 (-244) | Taillefumier Mathieu | Offload: Add support for MI300 and unified memory | ||
| 9ae2c5d (-245) | Matthias Krack | Switch to latest LIBGRPP version | ||
| c75b508 (-246) | Matthias Krack | Ignore SCF convergence failure for H2O benchmark | ||
| 459954f (-247) | Matthias Krack | Format Quickstep H2O benchmark input files | ||
| c6730e7 (-248) | Matthias Krack | Fix toolchain rebuild of libgrpp | ||
| 53bf319 (-249) | Matthias Krack | Update Piz Daint arch files (add libgrpp) | ||
| 939f964 (-250) | Frederick Stein | QMMM: Fix typos (#3166) | ||
| d9b93e4 (-251) | abussy | Fix libgrpp coding convention dashboard | ||
| c39adb1 (-252) | Andre Borrfors | small fix to printing E_DENSITY_CUBE%TOTAL_DENSITY | ||
| cddf796 (-253) | Matthias Krack | Update vim syntax file: include all alias names for keywords | ||
| d0d3542 (-254) | Matthias Krack | Update Darwin arch files (add libgrpp) | ||
| 7d8e3fb (-255) | FAILED | Running H2O-64.inp failed. | Ole Schütt | MC: Make code less depend on the order of input sections |
| 472c987 (-256) | Matthias Krack | Update vim syntax file generation | ||
| 47e8414 (-257) | Ole Schütt | Docker: Copy logs into artifacts after failure | ||
| 530e040 (-258) | abussy | Minor cosmetic changes | ||
| 9f05a6a (-259) | Matthias Krack | Update arch files: add libgrpp | ||
| f1c1858 (-260) | Matthias Krack | Exclude libgrpp from gcc8 test | ||
| b7f057d (-261) | Matthias Krack | Ignore SCF convergence for the new ECP test inputs | ||
| 5725017 (-262) | Matthias Krack | Relax SCF convergence threshold | ||
| 6292a7e (-263) | Matthias Krack | Use the same EPS_SCF for inner and outer SCF loop | ||
| eb79250 (-264) | Matthias Krack | Fix remaining issues missing in patch file | ||
| e430776 (-265) | Matthias Krack | Abort run by default on SCF convergence failure | ||
| 2b286a5 (-266) | abussy | Enabling calculations with ECPs (libgrpp library) | ||
| 03c4f52 (-267) | Ole Schütt | Manual: Migrate howto:gemc from wiki | ||
| dfb5a55 (-268) | Ole Schütt | Manual: Migrate howto:ipi from wiki (Orig. Author: Jinggang Lan) | ||
| 91d9325 (-269) | Ole Schütt | Manual: Migrate howto:newtonx from wiki (Orig. Author: Anna Hehn) | ||
| f1c8d85 (-270) | Ole Schütt | Manual: Migrate howto:tddft from wiki (Orig. Author: Anna Hehn) | ||
| 2c6bf11 (-271) | Ole Schütt | Manual: Migrate howto:md from wiki | ||
| 052fbbe (-272) | Ole Schütt | Manual: Migrate howto:ic-qmmm from wiki (Orig. Author: Dorothea Golze) | ||
| cf4b0cc (-273) | Ole Schütt | Manual: Migrate howto:biochem_qmmm from wiki (Orig. Author: Dries Van Rompaey) | ||
| 9ae14ba (-274) | Ole Schütt | Manual: Add dummy page for QM/MM with Gromacs | ||
| 66b6900 (-275) | Ole Schütt | Manual: Add dummy page for NNP | ||
| 668feff (-276) | Ole Schütt | Manual: Add sub-directories to methods section | ||
| 85135fe (-277) | Ole Schütt | Docker: Install dependencies for CMake test via Spack | ||
| f5d7817 (-278) | Juerg Hutter | Energy decomposition:wq (#3146) | ||
| b263019 (-279) | OK | Performance test took 33 minutes. | Juerg Hutter | Add time and function value output to IBO localization (#3142) |
| 9aa0083 (-280) | Ole Schütt | Manual: Add keyword mentions | ||
| 5a98848 (-281) | Ole Schütt | Remove dependency on single-precision DBCSR matrices | ||
| 05a2402 (-282) | Juerg Hutter | Bug fixes for TDDFPT-Forces + kernel ADMM + X correction (#3141) | ||
| ddec052 (-283) | Ole Schütt | Adjust tolerance of QS/regtest-tddfpt-admm/h2o_a04.inp | ||
| 845a3ae (-284) | Juerg Hutter | Initial guess: skip atomic calculation for ghost atoms (#3136) | ||
| 443e0b3 (-285) | OK | Performance test took 41 minutes. | Ole Schütt | Docker: Workaround Intel's expired key |
| 6a339c0 (-286) | Ole Schütt | Manual: Add default unit to keywords | ||
| d00e628 (-287) | Ole Schütt | Manual: Fix code blocks | ||
| 70cdbe9 (-288) | Jan Wilhelm | periodic G0W0+SOC also for open-shell | ||
| 0b3f9b5 (-289) | Juerg Hutter | Fix Convention Violations (#3133) | ||
| bbd14a5 (-290) | Juerg Hutter | SGP Potential refactoring (#3129) | ||
| 8529b7e (-291) | Ole Schütt | DBM: Avoid calling dgemm on zero-sized blocks | ||
| 5966127 (-292) | Jan Wilhelm | open-shell periodic GW (#3125) | ||
| 71ab6ed (-293) | Ole Schütt | precommit: Fix Python 3.6 incompatibility | ||
| 662b2c6 (-294) | Juerg Hutter | Remove debug code and CONTIGUOUS argument, update regtests (#3124) | ||
| 183bfa0 (-295) | OK | Performance test took 34 minutes. | Rocco Meli | Explicitly initialize HIP/CUDA before MPI |
| 65a7a05 (-296) | Ole Schütt | Manual: Migrate howto:allegro from wiki (Orig. Author: Gabriele Tocci) | ||
| 51cc14e (-297) | Ole Schütt | Manual: Migrate howto:gfn1xtb from wiki (Orig. Author: Anna Hehn) | ||
| 602c0e3 (-298) | Ole Schütt | Manual: Migrate howto:kg from wiki (Orig. Author: Samuel Andermatt) | ||
| 79ab519 (-299) | Ole Schütt | Manual: Migrate howto:gw from wiki (Orig. Author: Jan Wilhelm) | ||
| 641be0a (-300) | Ole Schütt | Manual: Migrate howto:mp2 from wiki | ||
| 4bf4354 (-301) | Ole Schütt | Manula: Add precommit check for biblio refs | ||
| 42e37ad (-302) | Ole Schütt | Manual: Fix equation in cdft page | ||
| c3608e6 (-303) | Juerg Hutter | 2nd/3rd functional derivatives for TDDFT forces: (#3122) | ||
| 39fc2fe (-304) | Ole Schütt | Manual: Migrate howto:cdft from wiki (Orig. Author: Nico Holmberg) | ||
| 3968f4c (-305) | Ole Schütt | Manual: Migrate howto:lrigpw from wiki (Orig. Author: Dorothea Golze) | ||
| 5bd7b2d (-306) | Ole Schütt | Manual: Enable some more MySt extensions | ||
| e1b64ec (-307) | Juerg Hutter | ADMM: input(short cuts) and output(write info to output) (#3118) | ||
| 79e6028 (-308) | 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) | Juerg Hutter | Bug fix Mixed GPW/GAPW TDDFPT forces (#3116) | ||
| 9e23118 (-314) | Rocco Meli | Fix FFTW3 from MKL usage | ||
| 77c1cb7 (-315) | Juerg Hutter | TDDFPT GAPW forces: fix erroneous change (#3114) | ||
| eb5c80b (-316) | OK | Performance test took 35 minutes. | Juerg Hutter | GAPW TDDFPT Forces: bug fix in fxc term (#3112) |
| 8cac2ee (-317) | Matthias Krack | Relocate check to make it independent of the chosen print level | ||
| c074904 (-318) | Juerg Hutter | TDDFPT forces for mixed GAPW/GPW (#3110) | ||
| 4431302 (-319) | Ole Schütt | precommit: Wrap Markdown lines after 100 characters | ||
| 090ed75 (-320) | Ole Schütt | precommit: Add mdformat-myst and upgrade package | ||
| e3caab9 (-321) | Ole Schütt | precommit: Fix Dockerfile | ||
| bfa4778 (-322) | Frederick Stein | PW: Bind functions to objects, remove reference counting from pw_poisson_type (#3106) | ||
| 1df1199 (-323) | Frederick Stein | PW: Remove module pw/fast in favor of more generic copy routines (#3105) | ||
| ac71c10 (-324) | Matthias Krack | Build plumed with all modules by default | ||
| 14576fc (-325) | BelizSertcan | create TDDFPT%LINRES section (#3101) | ||
| 2f34a03 (-326) | Juerg Hutter | Another update of BASIS_MOLOPT_LnPP2 (#3102) | ||
| 164be73 (-327) | Juerg Hutter | Correct LnPP2 Basis sets. Some typos corrected Jun-Bo Lu (#3100) | ||
| 44ddd71 (-328) | abussy | KP-RI-HFX| minor communication optimization for large systems | ||
| c510cb5 (-329) | Matthias Krack | Update dashboard | ||
| a01af14 (-330) | OK | Performance test took 37 minutes. | 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) | Juerg Hutter | GAPW TDDFPT Forces: bug fix in fxc term (#3094) | ||
| f7981f7 (-334) | Matthias Krack | Remove SINGLE_PRECISION_MATRICES keyword | ||
| aecd330 (-335) | Frederick Stein | MPI: Specify imported routines and constants with MPI_F08 | ||
| 635f2d5 (-336) | Frederick Stein | MPI: Add wrapper to MPI_Comm_Get_Attr | ||
| 1eb99f0 (-337) | tsaihsiaoyi | fix SIRIUS scripts for different sed on Darwin | ||
| ac343fd (-338) | Ole Schütt | Fix parsing of atom sites from CIF files | ||
| a1ef185 (-339) | Rocco Meli | Add short intro to Spack to documentation | ||
| 15d0661 (-340) | Orion Poplawski | Allow setting CMAKE_INSTALL_Fortran_MODULES | ||
| ab8d590 (-341) | Ole Schütt | precommit: Use Python venv | ||
| f866722 (-342) | Ole Schütt | Fix Python 3.12 warnings | ||
| ecebeaa (-343) | Ole Schütt | Adjust tolerance of QS/regtest-hfx/H2O-hfx-emd.inp | ||
| 2746553 (-344) | Ole Schütt | Docker: Remove old prod files | ||
| 86d4301 (-345) | Ole Schütt | Docker: Add CI-trigger for docs | ||
| 667ecb8 (-346) | OK | Performance test took 34 minutes. | Guillaume Le Breton | VG for EMD |
| b95f545 (-347) | Frederick Stein | Active space: Implement ERI calculation using half-transformed integrals (#3082) | ||
| 4b4a740 (-348) | Matthias Krack | Production docker files moved to new repository https://github.com/cp2k/cp2k-containers | ||
| 2e9ae7a (-349) | Taillefumier Mathieu | Docker files for spack stack | ||
| c03a135 (-350) | Ole Schütt | Manual: Add special treatment for XC_FUNCTIONAL sections | ||
| 73d5172 (-351) | Ole Schütt | Manual: Remove doctrees and sources from artifacts | ||
| f4ae0b7 (-352) | Orion Poplawski | Allow setting CP2K_CMAKE_SUFFIX to append to __cp2k_cmake_name | ||
| 61cc8ba (-353) | Rocco Meli | Allow usage of wrapper script when running regression tests with MPI | ||
| b3b72e1 (-354) | Jan Wilhelm | Latex formulae in input description, remove 2 keywords | ||
| b1e573e (-355) | dependabot[bot] | Bump werkzeug from 2.3.3 to 3.0.1 in /tools/precommit | ||
| ed1be9b (-356) | OK | Performance test took 33 minutes. | Ole Schütt | Manual: Fix formatting of links |
| 25c905a (-357) | Ole Schütt | Manual: Fix github links for section descriptions | ||
| 8b7388f (-358) | Ole Schütt | Manual: Preserve timestamp of unchanged files | ||
| 3302655 (-359) | Taillefumier Mathieu | Use MKL implementation of fftw3 by default when mkl is found | ||
| 01090eb (-360) | Rocco Meli | Fix documentation for ELPA_FORCE_REDISTRIBUTE | ||
| 9df73a8 (-361) | Rocco Meli | Fix CMake test command message | ||
| 03ec598 (-362) | Ole Schuett | Docker: Add trigger_path to cmake target | ||
| aa8cc80 (-363) | Ole Schütt | Docker: Add regtests to CMake test | ||
| b85a701 (-364) | Rocco Meli | Fix MPI_F08 in CMake | ||
| d66e3bd (-365) | Ole Schütt | Manual: Convert HTML tags to Markdown | ||
| 8fbc8e1 (-366) | Ole Schütt | Manual: Fix formatting of code blocks | ||
| 9a01632 (-367) | Ole Schütt | Manual: Enable MathJax | ||
| 4e51c62 (-368) | Ole Schütt | Manual: Remove html_entity_table and switch to UTF-8 encoding | ||
| 73d2c19 (-369) | Matthias Krack | Fix docs | ||
| f6f3144 (-370) | Matthias Krack | Stabilise MD extrapolation tests 4 and 7 | ||
| a7a5de3 (-371) | Matthias Krack | Add description for CUDA | ||
| a3a2b52 (-372) | Matthias Krack | Update README.md | ||
| 1a41a8b (-373) | Matthias Krack | Add cross-links | ||
| 520b3d2 (-374) | Matthias Krack | Remove apptainer script from check list | ||
| 03e5f03 (-375) | Matthias Krack | Update README.md | ||
| ea9cb3f (-376) | Matthias Krack | Drop apptainer definition files | ||
| 5be5e38 (-377) | Matthias Krack | Update README.md | ||
| c6c6fae (-378) | Ole Schuett | Add two more commits to .git-blame-ignore-revs | ||
| 9ea6229 (-379) | Rocco Meli | Create .git-blame-ignore-revs | ||
| 25e21fa (-380) | Taillefumier Mathieu | [cmake] fix issues when cp2k is build with spack | ||
| f45a645 (-381) | Jan Wilhelm | new file "BASIS_PERIODIC_GW" for Gaussian basis sets optimized for periodic GW calculations (#3052) | ||
| 305ec33 (-382) | Matthias Krack | Filter invalid combinations | ||
| d53834f (-383) | OK | Performance test took 35 minutes. | abussy | KP-RI-HFX| minor bug fix |
| 715739a (-384) | hforbert | Helium-Solute NNP for interaction [cschran/lduran/hforbert] (#3043) | ||
| 54ae6c8 (-385) | Matthias Krack | Fix line break | ||
| fa3fd87 (-386) | Matthias Krack | Production docker files using CUDA and Intel | ||
| 60a40e8 (-387) | BelizSertcan | Linres: Add solver convergence warning | ||
| 152c9a1 (-388) | JWilhelm | fix: test G0W0 gap instead of DFT gap | ||
| 34a6a20 (-389) | JWilhelm | low-scaling peridioc: reduce memory consumption and computational cost of N^3 scaling step | ||
| 80abb51 (-390) | JWilhelm | remove regtest on restart which is not supported any more | ||
| 6b94574 (-391) | Juerg Hutter | IBO localization update, bug fix in fm lapack routines (#3042) | ||
| d5cf19b (-392) | Frederick Stein | Accelerate calculation of ERIs for active space calculations (#3040) | ||
| cd93926 (-393) | Matthias Krack | Remove redundant package from list | ||
| 0735bf4 (-394) | Juerg Hutter | Bug fix for TDDFT Triplet states with libxc functionals (#3032) | ||
| 5db0f86 (-395) | OK | Performance test took 36 minutes. | abussy | Specify units in HFX%INTERACTION_POTENTIAL input |
| 737e746 (-396) | Ole Schuett | RTP: Fix line truncation | ||
| a449e67 (-397) | Matthias Krack | Fix quotes; install OpenMPI | ||
| d9436a0 (-398) | Matthias Krack | Generate also production docker files for Intel | ||
| 6a02f61 (-399) | glb96 | fixing the core H for EMD | ||
| 188e445 (-400) | Guillaume Le Breton | Projection for EMD | ||
| 27cc8e4 (-401) | Matthias Krack | Add missing package | ||
| 53a226a (-402) | Matthias Krack | Update arch file | ||
| 689583f (-403) | Matthias Krack | Use FFTW libary from homebrew | ||
| 19fdd64 (-404) | abussy | Fix Dashboard (PSI, Merlin) | ||
| 1de2ab9 (-405) | abussy | RI-HFX| Some optimization | ||
| 9a6ee7d (-406) | Matthias Krack | Update Darwin arch files | ||
| bc0d893 (-407) | Juerg Hutter | ED: updates (#3022) | ||
| 1e516df (-408) | abussy | KP-RI-HFX| More optimization | ||
| 5b73edf (-409) | Matthias Krack | Try update HDF5 1.12.0 -> 1.14.2 | ||
| 21eaee0 (-410) | Juerg Hutter | Bug fix: GAPW TDDFPT Triplets with ADMM/XC-correction kernel (#3018) | ||
| cc008e2 (-411) | Ole Schütt | Docker: Upgrade to Mypy 1.5.1 | ||
| b0315a0 (-412) | Ole Schütt | Dashboard: Fix type annotations | ||
| 7c90856 (-413) | Ole Schuett | Add precommit check for spaces in multi-line strings | ||
| baebecf (-414) | JWilhelm | remove gw_types.F which is not needed any more | ||
| 3c55af5 (-415) | Juerg Hutter | Bug fix for TDDFPT-ADMM-GAPW-Xcorrection forces (#3012) | ||
| fb5fecc (-416) | Juerg Hutter | TDDFPT GAPW (#3011) | ||
| fc165b5 (-417) | Taillefumier Mathieu | [cmake] More modern ways to use cmake (partially) | ||
| e4f5572 (-418) | glb96 | Update WFN_MIX and RTP | ||
| 263bc55 (-419) | Matthias Krack | Consider move of do_regtest.py for master | ||
| 04dd428 (-420) | Ole Schütt | Move do_regtest.py into tests dir | ||
| c94756d (-421) | OK | Performance test took 39 minutes. | abussy | KP-RI-HFX| Minor performance optimization |
| ec59616 (-422) | BelizSertcan | HFX warning for KS sparsity (#3006) | ||
| 2bd8311 (-423) | Jan Wilhelm | Add initializers to post_scf_bandstructure_types.F | ||
| dfc5650 (-424) | Matthias Krack | GCC 13.1.0 -> 13.2.0 | ||
| 8e56853 (-425) | Beliz Sertcan | Warning message for shortcut and explicit XC functional usage (#3001) | ||
| 15eace7 (-426) | Matthias Krack | CMake 3.26.3 -> 3.27.6 | ||
| 37c1559 (-427) | Matthias Krack | Update arch files | ||
| 6a2264c (-428) | Jan Wilhelm | high-level routines for SOC; bandstructure, PDOS, local bandgap for G0W0/SOC | ||
| 6636911 (-429) | OK | Performance test took 35 minutes. | Ole Schütt | Docker: Make ASE test temp files available as artifacts |
| e26bbca (-430) | abussy | RI-HFX for K-points (with gradients and ADMM) | ||
| aacccca (-431) | Ole Schütt | DBM: Fix support for zero sized blocks | ||
| 00bd377 (-432) | Matthias Krack | Try an increase of NUM_THREADS: 64 -> 128 | ||
| b6ff973 (-433) | Matthias Krack | OpenBLAS 0.3.23 -> 0.3.24 | ||
| 7e52d8f (-434) | Matthias Krack | PLUMED 2.8.2 -> 2.9.0 | ||
| b3b5e33 (-435) | Orion Poplawski | Honor initial CMAKE_Fortran_FLAGS/FFLAGS | ||
| 92e6ae6 (-436) | Frederick Stein | Fix initialization issue with GCC8 and GCC9.3 (#2988) | ||
| 0473348 (-437) | OK | Performance test took 33 minutes. | 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) | Matthias Krack | Add missing initialisations detected by the Intel compiler | ||
| a7e2fa4 (-443) | Matthias Krack | Fix conventions | ||
| e72bf4c (-444) | Guillaume Le Breton | Documentations update and user-friendly prints (#2976) | ||
| 0770867 (-445) | Guillaume Le Breton | Add tests for RTP and especially for VG implementation (#2977) | ||
| c980ceb (-446) | Frederick Stein | Fix TDDFPT restart (#2975) | ||
| e428996 (-447) | Matthias Krack | Fix forces output with REFTRAJ | ||
| 1f99e25 (-448) | Tianxiang Wang | Fix the error that the allocatable attribute globenv%gaussian_rng_stream is not allocated | ||
| de3ba62 (-449) | Frederick Stein | Workaround missing findloc function if GCC8 is used (#2972) | ||
| 3bcd6e6 (-450) | OK | Performance test took 36 minutes. | Mia Schambeck | Fix crash when using GW without calculating the spec |
| a72b41a (-451) | Matthias Krack | Suppress convention | ||
| 185b7b6 (-452) | Ole Schütt | Dashboard: Add README | ||
| 1788578 (-453) | glb96 | Fix occ nbr | ||
| b75a783 (-454) | Ole Schütt | Dashboard: Move weekly tests to the bottom | ||
| de3948f (-455) | FX Coudert | Darwin: libint2 requires -lstdc++ flag (#2966) | ||
| 5cf5c9b (-456) | Mia Schambeck | Add printing of spectral functions in GW codes | ||
| edf7f2f (-457) | Matthias Krack | Also log the reading of wfn restart files (#2960) | ||
| f67586f (-458) | Ole Schütt | Docker: Avoid compiling cp2k twice | ||
| 2e356e7 (-459) | Ole Schütt | Docker: Fix quoting of TESTOPTS | ||
| 130ab16 (-460) | Dr. Mathieu Taillefumier | [fft backend] Fix an error when __MKL=0 but __FFTW3=1. | ||
| ad1d17f (-461) | Ole Schütt | Dashboard: Reduce cadence of expensive tests | ||
| a647768 (-462) | Matthias Krack | Fix target CPU for OpenBLAS build on AMD Zen | ||
| 6aa93c4 (-463) | Taillefumier Mathieu | [cmake] Add cmake module for finding the cusolver library | ||
| 26828f2 (-464) | Ole Schütt | Fist: Add IMPROPERS keyword to CHARMM parser | ||
| ebc1004 (-465) | Ole Schütt | Fist: Increase atom type length in missing parameter message | ||
| 3f47a0c (-466) | Matthias Krack | Find HDF5 in system paths and prefer static libs (#2954) | ||
| c08aeba (-467) | OK | Performance test took 35 minutes. | Matthias Krack | Add missing libraries |
| 9ee5af4 (-468) | Ole Schütt | Docs: Add cross-references for sections | ||
| e49da1f (-469) | Matthias Krack | Turn HDF5 library to a general dependency | ||
| 967ffb2 (-470) | OK | Performance test took 34 minutes. | Stefano Battaglia | Fix compilation errors without HDF5 library (#2947) |
| 0f474a8 (-471) | OK | Performance test took 35 minutes. | Matthias Krack | Fix replication of Intel compiler flags |
| 0a8eaf6 (-472) | OK | Performance test took 35 minutes. | Frederick Stein | Use routines in pw_methods for some standard grid operations (#2939) |
| cd366a4 (-473) | Stefano Battaglia | Long-range quantum computing (WF) in short-range DFT embedding (#2924) | ||
| ce4b592 (-474) | Matthias Krack | Make functional selection case insensitive | ||
| 992aa92 (-475) | Matthias Krack | Fix for Intel compiler (suppress OpenMP for loop) | ||
| 73942e2 (-476) | Matthias Krack | Fix for Intel compiler (suppress OpenMP for loop) | ||
| 118b17c (-477) | OK | Performance test took 36 minutes. | Juerg Hutter | GAPW_XC : TDDFT forces (#2940) |
| 069eaf4 (-478) | Juerg Hutter | GAPW TDDFPT more bug fixes (#2937) | ||
| 5d7e5d7 (-479) | Matthias Krack | Fix some INTENT attributes, remove unused variables | ||
| 48569ea (-480) | OK | Performance test took 35 minutes. | Matthias Krack | Switch to latest oneAPI HPC Toolkit version 2023.2.1 |
| 77ffc18 (-481) | Matthias Krack | Move flag for the selected Intel compiler to compiler command | ||
| b3253c9 (-482) | Matthias Krack | Fix brackets (#2935) | ||
| 1ba8f62 (-483) | Jan Wilhelm | Initialize integers | ||
| 19cf196 (-484) | Juerg Hutter | New Benchmark (small/medium) for different types of functionals (#2934) | ||
| e709bc9 (-485) | OK | Performance test took 33 minutes. | Juerg Hutter | GAPW TDDFPT (#2932) |
| 627b89b (-486) | OK | Performance test took 37 minutes. | 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 | Performance test took 33 minutes. | Jan Wilhelm | GW: Add default initializers, remove gw_env_create, and fix double free |
| 5080151 (-492) | Matthias Krack | Avoid compiler warning | ||
| 719a49c (-493) | OK | Performance test took 37 minutes. | Frederick Stein | Refactor rs and pw grids (#2927) |
| 8ce3b69 (-494) | OK | Performance test took 34 minutes. | Jan Wilhelm | Initial commit of scalable, low-memory periodic GW |
| 229f47c (-495) | Matthias Krack | Adjust tolerances | ||
| d6c37dd (-496) | OK | Performance test took 38 minutes. | Matthias Krack | Fix typo |
| b331c57 (-497) | OK | Performance test took 38 minutes. | Matthias Krack | Fix convention: WRITE with hardcoded unit number |
| 95099fa (-498) | Ole Schütt | Docker: Upgrade to Fedora 38 | ||
| 73e002b (-499) | Ole Schütt | Docs: Fix cross-referencing | ||
| dfc25fd (-500) | Matthias Krack | Use year range in copyright | ||
| a7dbf55 (-501) | Matthias Krack | Fix keyword list entries with underscores | ||
| f437168 (-502) | Matthias Krack | Fix typo in variable name | ||
| 34dff94 (-503) | Ole Schütt | Docs: Add link to keywords in TOC | ||
| 6e11a35 (-504) | Ole Schütt | Docs: Touch up README | ||
| 3b58008 (-505) | OK | Performance test took 34 minutes. | Frederick Stein | Fix incorrect density gradients from collocation (#2916) |
| 281badb (-506) | Ole Schuett | Docs: Exclude README.md from Sphinx build | ||
| cc3649d (-507) | Ole Schuett | Docs: Add README | ||
| d1376dc (-508) | OK | Performance test took 35 minutes. | Matthias Krack | Compile QUIP for OpenMP |
| c9b6d17 (-509) | Matthias Krack | Prefer static library if available | ||
| edd4516 (-510) | OK | Performance test took 34 minutes. | Matthias Krack | Update arch files (ELPA 2023.05.001) |
| 1668dc7 (-511) | Frederick Stein | Fix dashboard (#2904) | ||
| 3c614b3 (-512) | OK | Performance test took 34 minutes. | abussy | XAS_TDP| Fix bug leading to crashes when n_ranks >>> nex_atom |
| b696fd2 (-513) | Juerg Hutter | Energy decomposition analysis (#2906) | ||
| 2f19cdf (-514) | Frederick Stein | Bump ELPA to version 2023.05.001 | ||
| 95f49a7 (-515) | Ole Schütt | Docker: Fix i-PI test | ||
| a909717 (-516) | Ole Schütt | Docs: Touch up generate_input_reference.py | ||
| e7df6e8 (-517) | abussy | Higher precision for new ADMM force regtests | ||
| da72331 (-518) | OK | Performance test took 36 minutes. | abussy | ADMM| Fix bugs in ADMMP and ADMMS forces/virial |
| f783b28 (-519) | Matthias Krack | Sort keywords in new manual and "ruff" script | ||
| 4773fc6 (-520) | OK | Performance test took 34 minutes. | Dr. Mathieu Taillefumier | [hip] bump version to 50300000 |
| 44530f2 (-521) | Matthias Krack | Update license dump | ||
| 2968ed4 (-522) | Frederick Stein | Add more initializers (#2896) | ||
| 28fd90e (-523) | Matthias Krack | Minor fixes | ||
| 416f200 (-524) | Matthias Krack | Fix indentation | ||
| 2adf4de (-525) | Anna Hehn | Pseudopotential for spin-orbit coupling for TDDFPT | ||
| aa92176 (-526) | OK | Performance test took 37 minutes. | Matthias Krack | Increase threshold for eigenvector orthonormality check if enabled |
| cf1be64 (-527) | Matthias Krack | Insert missing word | ||
| 38121ef (-528) | Matthias Krack | Add apptainer definition files for release 2023.2 | ||
| f008f64 (-529) | OK | Performance test took 36 minutes. | Ole Schütt | Docs: Remove XSLT-based manual |
| ad7b276 (-530) | Juerg Hutter | New default settings for regtesting with DEBUG (#2889) | ||
| e0de08f (-531) | Frederick Stein | Fix initializers (#2888) | ||
| 72113d5 (-532) | OK | Performance test took 35 minutes. | Frederick Stein | Add default initialization in HFX/WFC types (#2838) |
| 5f9ab2f (-533) | Ole Schütt | offload: Fix build for HIP_VERSION < 5.2 | ||
| 9e9c285 (-534) | Ole Schütt | Docs: Restore generation of vim plugin | ||
| 91069ae (-535) | Ole Schütt | Docs: Add favicon | ||
| ebf5b8b (-536) | OK | Performance test took 33 minutes. | Ole Schütt | Docs: Launch Sphinx-based manual |
| b72f727 (-537) | Ole Schütt | Docs: Add versions page | ||
| a86c0e5 (-538) | Ole Schütt | Docker: Restore Fedora test which got lost in 7b909a0 | ||
| de16073 (-539) | Matthias Krack | Minor arch file update | ||
| 85aa16b (-540) | Nils Holle | Add apptainer images for znver2 and znver3 | ||
| 047b44d (-541) | Juerg Hutter | Move all ScaLapack routines to the fm folder (#2882) | ||
| 75b52d3 (-542) | OK | Performance test took 34 minutes. | abussy | XAS_TDP| fix dipole matrix type in VELOCITY gauge |
| 3b45327 (-543) | Taillefumier Mathieu | offload: Only set LimitMallocHeapSize for HIP_VERSION > 5.2 | ||
| bf5cdd7 (-544) | OK | Performance test took 35 minutes. | Ole Schütt | Fix typo in tools/manual/index.html |
| 83e41f0 (-545) | Ole Schütt | Docker: Skip libcp2k_unittest in prod builds | ||
| 1509dbb (-546) | Ole Schütt | Increase development version after 2023.2 release | ||
| 65cca6c (-547) | OK | Performance test took 37 minutes. | Ole Schütt | tddfpt: Add default initializers |
| 18d5c6e (-548) | OK | Performance test took 35 minutes. | Jan-Robert Vogt | SOC absorption for TDDFPT |
| 5764cc7 (-549) | OK | Performance test took 33 minutes. | Anna Hehn | GAPW excited-state forces |
| b8a1131 (-550) | OK | Performance test took 33 minutes. | Ole Schütt | fm: Fix uninitialized info in choose_eigv_solver |
| 35c8065 (-551) | Ole Schütt | fm: Add experimental support for cuSOLVERMp | ||
| 4978dca (-552) | Matthias Krack | Fix tests failing because of use_ref_cell | ||
| f3ef421 (-553) | OK | Performance test took 37 minutes. | Ole Schütt | Drop support for GCC 7 |
| 11d6cc0 (-554) | Matthias Krack | Fix OpenBLAS build for target generic | ||
| ed124d9 (-555) | OK | Performance test took 35 minutes. | glb96 | improve the precision of the population print |
| fca150d (-556) | Alfio Lazzaro | Update DBCSR to v2.6.0 (#2854) | ||
| fbf0cbc (-557) | OK | Performance test took 35 minutes. | Matthias Krack | OpenMPI 4.1.4 -> 4.1.5 |
| a7c7cb1 (-558) | OK | Performance test took 33 minutes. | Matthias Krack | Read SOC parameters for GTH PP database file |
| e112afa (-559) | OK | Performance test took 34 minutes. | Ole Schütt | Toolchain: Upgrade to GCC 13.1.0 |
| a35736c (-560) | Ole Schütt | Dashboard: Add tests for GCC 11 and 12 | ||
| 18f1966 (-561) | Ole Schütt | Docker: Use libint and libxc Debian packages | ||
| 1501a5c (-562) | OK | Performance test took 34 minutes. | Ole Schütt | Toolchain: Add leak suppressions for MPICH + PEXSI |
| 72e1b4a (-563) | Da Teng | Fist: Add switch to turn off real space electrostatics | ||
| a20b57f (-564) | Juerg Hutter | Generalize CIF file reader (#2843) | ||
| bd8365e (-565) | OK | Performance test took 36 minutes. | Anna Hehn | GAPW triplet excitation energies |
| 71da3ea (-566) | Matthias Krack | Update POTENTIAL file with the changes in GTH_POTENTIALS | ||
| 31b6ec4 (-567) | Matthias Krack | Add GTH PP database file including the spin-orbit coupling (SOC) parameters | ||
| 32d89f1 (-568) | Matthias Krack | Sync the CP2K GTH PP database file with the cp2k-data repository | ||
| c8a38c8 (-569) | OK | Performance test took 34 minutes. | 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 | Performance test took 33 minutes. | Ole Schütt | Add initializers to qs_oce_types and sap_kind_types |
| 6ce5ab8 (-572) | FAILED | Running RI-HFX_H2O-32.inp failed. (cached) | Frederick Stein | Some fixes |
| 58312cb (-573) | Frederick Stein | Some fixes | ||
| c00ca7e (-574) | Frederick Stein | Add default initializers to linked lists | ||
| 80ba73a (-575) | Frederick Stein | Finish with motion package | ||
| f657b0d (-576) | Frederick Stein | Continue with cell_opt_types, gopt_f_types, gopt_param_types, helium_types | ||
| e0c8a43 (-577) | Frederick Stein | Add initializers in motion/thermostat and motion/mc | ||
| b99a7dd (-578) | Frederick Stein | Add default initializers in tmc, swarm | ||
| a9894c0 (-579) | Frederick Stein | Add default initializers in input package | ||
| 4b88f95 (-580) | Frederick Stein | Add default initializers in PW package | ||
| 3e3c83c (-581) | Frederick Stein | Remove never used component of dg_type | ||
| 78db01d (-582) | Frederick Stein | Remove never used component of dg_type | ||
| 6f4b133 (-583) | Frederick Stein | Add initializers in dg, dct | ||
| 810d250 (-584) | Frederick Stein | Add initializers in pw_grid_types | ||
| fdd556a (-585) | Frederick Stein | Add initializers in realspace_grid_types | ||
| 8e79dd0 (-586) | Frederick Stein | Add initializers in xc_derivative_types | ||
| 8bed826 (-587) | Frederick Stein | Add initializers in subsys_list.fypp | ||
| 08caac2 (-588) | Jan Wilhelm | Splitting of electronic states due to spin-orbit coupling | ||
| 6ad6eaa (-589) | abussy | Updated Eiger arch file | ||
| b261977 (-590) | OK | Performance test took 36 minutes. | Matthias Krack | Update arch files (libxc 6.2.2) |
| a6796a0 (-591) | OK | Performance test took 33 minutes. | Frederick Stein | Bump to Libxc 6.2.2 (#2830) |
| 7e92e2a (-592) | OK | Performance test took 32 minutes. | Juerg Hutter | TDDFPT: Improved state following (#2827) |
| 186428f (-593) | OK | Performance test took 35 minutes. | 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 | Performance test took 34 minutes. | Matthias Krack | Fix default for workbasedir (match target testclean) |
| b7f2941 (-597) | Matthias Krack | Obsolete make targets removed | ||
| de8c1bb (-598) | OK | Performance test took 31 minutes. | Matthias Krack | Arch files for JURECA at FZ Juelich |
| 4047e19 (-599) | Ole Schütt | Docs: Add missing newline after keyword aliases | ||
| e790daf (-600) | OK | Performance test took 34 minutes. | Matthias Krack | Ignore potential error |
| 7c12bb0 (-601) | OK | Performance test took 32 minutes. | 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 | Performance test took 35 minutes. | abussy | Fixed minor sparse tensor force bug |
| 934a489 (-607) | OK | Performance test took 33 minutes. | Ole Schütt | Docs: Add Sphinx-based manual |
| 03f49e9 (-608) | Hans Pabst | LIBXSMM 2.0: ensure compatibility | ||
| fe1068d (-609) | OK | Performance test took 34 minutes. | Matthias Krack | Just do not abort if mpiexec is not found |
| 014a07e (-610) | Matthias Krack | Drop check for system mpiexec command | ||
| d0ac4d4 (-611) | abussy | XAS_TDP| Add option to printout X,Y,Z component of dipole | ||
| ca43cd2 (-612) | Frederick Stein | Fix RSE energy calculation (#2806) | ||
| 337eb80 (-613) | Ole Schütt | grid: For GPU backend store large Cab in global memory | ||
| 42a4852 (-614) | Matthias Krack | Change MPICH default device from ch3 to ch4 | ||
| 647de83 (-615) | Matthias Krack | Duplicate line removed | ||
| 4dc27d6 (-616) | OK | Performance test took 35 minutes. | Matthias Krack | Update arch files |
| 28b8b17 (-617) | Matthias Krack | OpenBLAS 0.3.21 -> 0.3.23 | ||
| b7cf240 (-618) | Frederick Stein | Bump SpLA to version 1.5.5 (#2800) | ||
| 8f45091 (-619) | Frederick Stein | Bump to LibXC 6.2.0 (#2799) | ||
| b314dfa (-620) | OK | Performance test took 33 minutes. | Taillefumier Mathieu | grid: Reduce shared memory usage of HIP backend |
| b81857f (-621) | Ole Schütt | grid: Fix inconsistent tolerances in grid_unittest | ||
| 6d12910 (-622) | Ole Schütt | Adjust tolerance of xTB/regtest-1/si_geo.inp | ||
| 6acae23 (-623) | Matthias Krack | PLUMED 2.8.1 -> 2.8.2 | ||
| 3a7d654 (-624) | OK | Performance test took 34 minutes. | gabriele16 | enable allegro/nequip to work with float32 and float64 |
| a11bcb3 (-625) | OK | Performance test took 33 minutes. | Matthias Krack | Update description in arch files |
| a873ffd (-626) | Matthias Krack | gcc 12.2.0 -> 12.3.0 | ||
| d4cb795 (-627) | OK | Performance test took 33 minutes. | fbelle | EC| Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780) |
| d6d429a (-628) | OK | Performance test took 37 minutes. | Matthias Krack | Update input description |
| 9f37324 (-629) | Matthias Krack | Update input description | ||
| acc1b77 (-630) | Matthias Krack | Enable parsing of simple functions | ||
| a8a26f8 (-631) | OK | Performance test took 36 minutes. | Matthias Krack | Introduce cell tag |
| dbc654d (-632) | Matthias Krack | Reshuffle cell routines | ||
| ef2fea4 (-633) | Ole Schütt | grid: Skipping ortho_density_l0505.task for HIP backend | ||
| dbe90be (-634) | Ole Schütt | Adjust threshold of QS/regtest-gpw-5/si8_pulay_off.inp | ||
| f86bd84 (-635) | Ole Schütt | Add four more tests to SLOW_TESTS_SUPPRESSIONS | ||
| 65f5573 (-636) | OK | Performance test took 35 minutes. | 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 | Performance test took 36 minutes. | 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 | Performance test took 33 minutes. | Ole Schuett | Reduce output of 2gly_IT-NEB-CV.inp |
| f3f196f (-649) | abussy | Fixed virial bug in sparse tensor methods | ||
| 7bc86a7 (-650) | OK | Performance test took 34 minutes. | Mathieu Taillefumier | [toolchain] Fix a cosma build issue |
| d168495 (-651) | OK | Performance test took 34 minutes. | Ole Schütt | grid: Change input enum from REF to REFERENCE to notify users |
| 9d2e4c7 (-652) | Ole Schütt | grid: Simplify REF backend to return it to its original purpose | ||
| 77977db (-653) | Ole Schütt | grid: Switch to CPU backend for single pgf products | ||
| 956d55e (-654) | Ole Schütt | grid: Fix GRID_NBACKENDS | ||
| 859ad78 (-655) | OK | Performance test took 39 minutes. | Matthias Krack | Do not print restart and trajectory files |
| acb1423 (-656) | Matthias Krack | Do not print spline information | ||
| ad49faa (-657) | Matthias Krack | Do not print Hessian | ||
| b26fc67 (-658) | Matthias Krack | Do not print restart file | ||
| 36a16a9 (-659) | Matthias Krack | Do not print cube files | ||
| a834238 (-660) | Matthias Krack | Reduce print level to medium | ||
| c7f5bfc (-661) | Matthias Krack | Do not print spline information | ||
| 1a75dec (-662) | Matthias Krack | Keep the restart file; lower print level | ||
| ebc6796 (-663) | Matthias Krack | Reduce test output | ||
| c863a3d (-664) | OK | Performance test took 32 minutes. | Matthias Krack | Reduce test output and update suppression file (#2773) |
| acf5a7f (-665) | Ole Schütt | Adjust tolerances of QS/regtest-tddfpt-admm | ||
| 1123c30 (-666) | Ole Schütt | grid: Fork REF backend and name it CPU | ||
| da30843 (-667) | Ole Schütt | grid: Rename CPU backend to DGEMM | ||
| 25a9d3a (-668) | Matthias Krack | Reduce the output of the k point tests | ||
| 233d815 (-669) | Matthias Krack | Reduce the output of the PIMD tests | ||
| f136253 (-670) | Ole Schütt | Regtesting: Add check for tests that produce too much output | ||
| 9ef1487 (-671) | Ole Schütt | Adjust tolerance of QS/regtest-nmr-6/no-gapw-1.inp | ||
| 07faf07 (-672) | Ole Schütt | Docker: Speedup AiiDA test by setting OMP_NUM_THREADS | ||
| e0ef5d2 (-673) | OK | Performance test took 34 minutes. | Ole Schütt | Docker: Move CMake test into test_cmake.sh |
| c772426 (-674) | Ole Schütt | grid: Call MPI_Init and MPI_Finalize in grid_unittest | ||
| 7a40705 (-675) | Juerg Hutter | Some refactoring of IAO code (#2766) | ||
| cdd1f47 (-676) | OK | Performance test took 33 minutes. (cached) | Matthias Krack | Stay with gcc version 12 (instead of 13.1) |
| 5c5cd71 (-677) | OK | Performance test took 33 minutes. | Matthias Krack | Adjust tolerances |
| 12c03de (-678) | Ole Schütt | Reformat with black 23.3.0 | ||
| 6b21f62 (-679) | Ole Schütt | precommit: Upgrade Python packages | ||
| 67345a8 (-680) | gabriele16 | corrected Allegro refs. Raise error if .pth not found | ||
| 7d51e9a (-681) | OK | Performance test took 36 minutes. | Matthias Krack | Add cell symmetry keyword hexagonal_gamma_120 |
| e162f23 (-682) | OK | Performance test took 35 minutes. | Juerg Hutter | Bug fix for 2D ANALYTIC Poisson solver (4 regtests) (#2757) |
| 21203e0 (-683) | Matthias Krack | Update CMake version (3.25.1 -> 3.26.3) | ||
| 5dafbb2 (-684) | OK | Performance test took 37 minutes. | Matthias Krack | Print only 1 instead of 3 backup copies by default |
| f774da4 (-685) | OK | Performance test took 35 minutes. | Matthias Krack | Adjust tolerances for new tests |
| 4aed5d1 (-686) | OK | Performance test took 36 minutes. | Matthias Krack | Do not transform cell matrix to triangular form by default with CELL_OPT |
| 784694e (-687) | OK | Performance test took 36 minutes. | Matthias Krack | Drop non-existent cmake flag |
| 84b2f9a (-688) | OK | Performance test took 41 minutes. | abussy | RTP| fixed ADMM restart |
| 3afc380 (-689) | glb96 | Projection mo rtp (#30) | ||
| d057234 (-690) | OK | Performance test took 34 minutes. | Juerg Hutter | Apply generalize API for cp_fm_release (#2743) |
| 94e961a (-691) | Ole Schütt | Conventions: Ban calls to EXECUTE_COMMAND_LINE | ||
| 318685d (-692) | Juerg Hutter | Initialize iao_env_type (#2745) | ||
| e08f4c8 (-693) | OK | Performance test took 39 minutes. | Juerg Hutter | More refactoring, adding efield output (#2742) |
| 056b934 (-694) | OK | Performance test took 33 minutes. | Matthias Krack | Avoid singular DIIS matrix |
| 00a3bc3 (-695) | Matthias Krack | Update arch files (COSMA 2.6.5 -> 2.6.6) | ||
| 8586e6b (-696) | OK | Performance test took 33 minutes. | 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 | Performance test took 40 minutes. | Matthias Krack | Print setup info in arch files |
| 2c8478b (-699) | Matthias Krack | Use variable for package version | ||
| d72af88 (-700) | OK | Performance test took 33 minutes. | Matthias Krack | Fix typos |
| 1ebcba8 (-701) | OK | Performance test took 34 minutes. | Matthias Krack | Update arch files (COSMA 2.6.5) |
| 4733487 (-702) | abussy | RTP| Enabled ADMM with GAPW | ||
| 89e8318 (-703) | OK | Performance test took 35 minutes. | Ole Schütt | Docker: Add cmake consistency check to misc tests |
| 6588233 (-704) | Matthias Krack | Update arch files (COSMA 2.6.5) | ||
| 1fa64e0 (-705) | Ole Schütt | Dashboard: Rename test Python to Misc | ||
| ba4444c (-706) | Ole Schütt | Add one more missing file to CMakeLists.txt | ||
| 6edb655 (-707) | Dr. Mathieu Taillefumier | Add missing files in CMakeLists.txt | ||
| 0d59707 (-708) | Dr. Mathieu Taillefumier | [toolchain] ADd dbcsr script | ||
| 5fd8e75 (-709) | Dr. Mathieu Taillefumier | [cmake] Add src file consistency check between CMakeLists.txt and src directory | ||
| f6f7c11 (-710) | Juerg Hutter | Refactoring WFN Localization (#2728) | ||
| 04dd581 (-711) | OK | Performance test took 35 minutes. | Ole Schütt | Toolchain: Revert to not installing libtorch by default |
| 2746062 (-712) | Ole Schütt | Add default initializers to qs_diis_types.F and fist_nonbond_env_types.F | ||
| e5825b6 (-713) | Ole Schütt | Move calls to (p)drot into cp_fm_basic_linalg.F | ||
| b57c5e4 (-714) | OK | Performance test took 36 minutes. | Ole Schütt | DBT: Add default initializers and touch up Doxygen |
| 6cce7c8 (-715) | gabriele16 | Inference of Allegro implemented into Fist (#2722) | ||
| b234498 (-716) | abussy | KPOINTS| Implementation of the DIIS/Diag. solver | ||
| a5f008f (-717) | OK | Performance test took 35 minutes. | Matthias Krack | make pretty |
| 5d14be9 (-718) | Matthias Krack | Update README.md | ||
| b07768f (-719) | Matthias Krack | Create README.md | ||
| 8af2ea8 (-720) | Juerg Hutter | Parallel Jacobi Rotations for IAO bonds (#2714) | ||
| 6a8f4e9 (-721) | glb96 | RTP: Fix restart for velocity gauge | ||
| ef71e33 (-722) | OK | Performance test took 33 minutes. | Juerg Hutter | Fix parallel IAO: use cp_fm_geadd and check in cp_fm_scale_and_add fo… (#2711) |
| b88610e (-723) | Dr. Mathieu Taillefumier | [toolchain] Update COSMA | ||
| 8205297 (-724) | OK | Performance test took 36 minutes. | Juerg Hutter | Intrinsic Atomic Orbitals (G. Knizia JCTC 9 4834 (2013) (#2707) |
| 77ac925 (-725) | Ole Schuett | grid: Touch up README.md | ||
| 0820b36 (-726) | Jan Wilhelm | Write GW quasiparticle energies with 0.1 meV precision | ||
| 37c9bd6 (-727) | OK | Performance test took 36 minutes. | abussy | XAS_TDP| fix a bug with KERNEL%XC_FUNCTIONAL |
| dc34ec9 (-728) | OK | Performance test took 35 minutes. | Ole Schuett | Add generate_apptainer_def_files.py to test_python.sh |
| d020b97 (-729) | Matthias Krack | More options for apptainer build | ||
| d4020ab (-730) | gabriele16 | modified libtorch toolchain flags to enable gpu support | ||
| 7f090fb (-731) | OK | Performance test took 36 minutes. | Matthias Krack | Update arch file |
| 5e5e632 (-732) | OK | Performance test took 35 minutes. | 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 | Performance test took 35 minutes. | Matthias Krack | Initialize arrays |
| 49d8b8c (-738) | Matthias Krack | Support building CP2K containers with apptainer (singularity) | ||
| 0165da4 (-739) | OK | Performance test took 34 minutes. | Frederick Stein | Fix conventions, slow tests |
| b27f10c (-740) | Frederick Stein | Make arrays in calling routines contiguous | ||
| ee63e28 (-741) | Frederick Stein | Make arrays contiguous, simplify intialization | ||
| 04bd85b (-742) | Frederick Stein | Make arrays contiguous | ||
| fdbe03a (-743) | Frederick Stein | Use aligned fft buffers in case of a?buf | ||
| 5594c26 (-744) | Frederick Stein | Use aligned fft buffers in case of zopt, ziptr, tbuf, ... | ||
| 1a59395 (-745) | Frederick Stein | Use aligned fft buffers in case of p?buf | ||
| ea2850b (-746) | Frederick Stein | Use aligned fft buffers in negf_integr_cc | ||
| 6268640 (-747) | Frederick Stein | Add allocation and freeing routines to aligned memory from FFTW | ||
| e59b382 (-748) | Frederick Stein | FFTW: Switch to the Fortran 2003 interface | ||
| 1bdd828 (-749) | Ole Schütt | Add Li2-0-SCF-PBE.inp and Ar_mixed_cylindrical.inp to SLOW_TESTS | ||
| 91c7228 (-750) | Ole Schütt | Docker: Add cp2k-ci.conf | ||
| 09e2302 (-751) | Matthias Krack | Export I_MPI_CXX | ||
| 57b3283 (-752) | Matthias Krack | Prepare switch from classic to DPC++/C++ Intel compiler | ||
| b22e234 (-753) | OK | Performance test took 36 minutes. | Beliz Sertcan | example CAM-B3LYP XC section (#2687) |
| b9b7165 (-754) | Matthias Krack | Initialize arrays | ||
| 8538da6 (-755) | Beliz Sertcan | keyword to print NTOs of specific states, or within the threshold (#2685) | ||
| c9dfd2a (-756) | OK | Performance test took 35 minutes. | Juerg Hutter | Some small updates and fixes (#2683) |
| ecf4ca1 (-757) | OK | Performance test took 33 minutes. | Ole Schütt | Conventions: Add check for ASSOCIATE inside OMP PARALLEL region |
| f0ee6e0 (-758) | Ole Schütt | DBM: Fix Makefile and doxygen | ||
| 00b8c2b (-759) | fbelle | EC| Add reference Belleflamme2023 (#2682) | ||
| ea454b3 (-760) | OK | Performance test took 32 minutes. | Matthias Krack | Test wavefunction restart file functionality |
| d1a8893 (-761) | glb96 | fixed (#20) | ||
| 8dec69c (-762) | Edward Ditler | Remove associate constructs within OMP regions | ||
| b90168c (-763) | OK | Performance test took 35 minutes. | Matthias Krack | Disable some debug flags |
| 9bf2b20 (-764) | OK | Performance test took 33 minutes. | mattiatj | reverse associate statement for nl commutators |
| d677d0d (-765) | fbelle | EC| Add regtest for Harris and DCDFT with ADDED_MOS (#2675) | ||
| 409e5b1 (-766) | Ole Schütt | Toolchain: Restore --no-check-certificate option | ||
| cf9aaa3 (-767) | Juerg Hutter | ADDED_MOS for EC with MO response solver, some regtests for TDDFPT GAP… (#2673) | ||
| 0716bbd (-768) | OK | Performance test took 35 minutes. | Matthias Krack | Update Intel arch file |
| a5f7dff (-769) | Juerg Hutter | Added MOs for low scaling RPA forces, some refactoring, regtests (#2669) | ||
| e5cb9ae (-770) | Juerg Hutter | Bug fix for atomic 2nd and 3rd derivatives of XC GGA functionals (#2667) | ||
| 939edba (-771) | Matthias Krack | Retire older Intel testers | ||
| e19d499 (-772) | Juerg Hutter | Refactoring of linres solver (#2665) | ||
| 07ce178 (-773) | Frederick Stein | Add more initializers (#2663) | ||
| 3f6365a (-774) | OK | Performance test took 35 minutes. | Matthias Krack | Match input and project name |
| 859a981 (-775) | OK | Performance test took 35 minutes. | Frederick Stein | Fix massively parallel calculation (#2662) |
| fd1b697 (-776) | Matthias Krack | Extend slow test suppression list | ||
| a95b6f7 (-777) | Matthias Krack | Add QS performance test | ||
| 60e7f91 (-778) | OK | Performance test took 34 minutes. | Matthias Krack | Revise Intel compiler flags without MPI |
| e56efd9 (-779) | OK | Performance test took 39 minutes. | Matthias Krack | Fix INTENT attribute |
| 6d44348 (-780) | Matthias Krack | Fix INTENT attribute | ||
| 3c672a1 (-781) | Matthias Krack | Drop W-flags not supported by the Intel compiler | ||
| 32f3450 (-782) | Matthias Krack | Partially revert #2652 | ||
| 40dbbd6 (-783) | Matthias Krack | Allow tab characters also in arch files | ||
| 72567a7 (-784) | Matthias Krack | Generate Intel specific arch files with toolchain | ||
| 96c0780 (-785) | Matthias Krack | Update docker files for Intel | ||
| acdfcf0 (-786) | Matthias Krack | Update Intel arch file | ||
| 58905b1 (-787) | Matthias Krack | Fix typo | ||
| 4bf25d8 (-788) | Matthias Krack | Print more variable settings during Intel toolchain build | ||
| 828a98d (-789) | Matthias Krack | SIRIUS: switch from Debug to RelWithDebInfo | ||
| f0474af (-790) | Matthias Krack | Revise Intel compiler flags | ||
| 67aea9e (-791) | Matthias Krack | Use Intel MPI only with the Intel compiler | ||
| 162ae89 (-792) | Matthias Krack | Fix typos | ||
| 7fb4021 (-793) | Matthias Krack | Change CMAKE_BUILD_TYPE for SIRIUS | ||
| 69bb553 (-794) | Matthias Krack | Avoid double slashes in compiler path | ||
| 1dc108c (-795) | Matthias Krack | Add SIRIUS again to Intel container build | ||
| 80ce1df (-796) | Matthias Krack | Reduce compilation time | ||
| fe7e60c (-797) | Matthias Krack | Disable SIRIUS build with Intel for the time being | ||
| c61313d (-798) | Matthias Krack | Avoid double slashes in path names | ||
| c971ca6 (-799) | Hans Pabst | DBCSR: use tuned parameters after A100-parameters became available (#2655) | ||
| ffa692a (-800) | OK | Performance test took 36 minutes. | Juerg Hutter | Enable SCREEN_ON_INITIAL_P for ROKS and TDDFPT forces run (#2653) |
| f26eaef (-801) | Frederick Stein | Add some initializers, fix dashboard (#2652) | ||
| b951fa5 (-802) | Juerg Hutter | Farming: rename of variables and introduction of external commands (#2649) | ||
| a7bd535 (-803) | OK | Performance test took 35 minutes. | Ole Schuett | Suppress one more slow test |
| a26b341 (-804) | Ole Schuett | Suppress three more slow tests | ||
| 4db06f0 (-805) | Frederick Stein | Reorder modules related to MPI (#2647) | ||
| afe0d05 (-806) | OK | Performance test took 35 minutes. | Frederick Stein | Fix thresholds and a missing dependency of a few regtests (#2646) |
| eddef23 (-807) | OK | Performance test took 34 minutes. | Frederick Stein | Further refactoring of message_passing module (#2645) |
| f24923d (-808) | Dr. Mathieu Taillefumier | [cmake] cmake fix | ||
| 764ce72 (-809) | Juerg Hutter | Regtests for XC_KERNEL GGA run (#2644) | ||
| 49cb240 (-810) | OK | Performance test took 35 minutes. | Juerg Hutter | XC_KERNEL GGA option (#2642) |
| 4e8b7c4 (-811) | OK | Performance test took 36 minutes. | Jan Wilhelm | open-shell in periodic GW and local gap printing |
| 8334c8f (-812) | Ole Schütt | Add QS/regtest-kg/geo-phase-1.inp to SLOW_TESTS_SUPPRESSIONS | ||
| ed9166e (-813) | glb96 | fixed | ||
| bd96861 (-814) | Ole Schuett | Cubecruncher: Update Makefile | ||
| 75e8cb9 (-815) | Frederick Stein | Fix threshold for Intel | ||
| 6c598af (-816) | Frederick Stein | Fix for the intel compiler | ||
| 484f877 (-817) | Frederick Stein | Remove unused suppressions | ||
| 153958f (-818) | Frederick Stein | Check contiguity of arguments | ||
| ab6b9ad (-819) | Frederick Stein | Set the dimensionality of a cartesian communicator with the set_handle function | ||
| 066d5cd (-820) | Frederick Stein | Move metadata from cp_para_types and cp_blacs_env to the respective low-level types | ||
| cfb00a7 (-821) | Frederick Stein | Rename cp_context_type to reflect the reference to the blacs library | ||
| 4f41ba7 (-822) | Frederick Stein | Switch from POINTERs to ALLOCATABLEs | ||
| 19f2ad5 (-823) | Frederick Stein | Make ref_count and owns_group private | ||
| a8ddeea (-824) | Frederick Stein | Improve documentation of the MPI module | ||
| 3c1a876 (-825) | Frederick Stein | Make cp_para_env_type an extension to mp_comm_type, refactoring | ||
| b4e1890 (-826) | Frederick Stein | Extend mp_cart_type to cp_para_cart_type, refactoring | ||
| 7bbee7e (-827) | Frederick Stein | Extend cp_context_type to cp_blacs_env_type, refactoring | ||
| 0b78d42 (-828) | Frederick Stein | Add initialization routine | ||
| 9ee8bdf (-829) | Juerg Hutter | Regtests for TDDFPT GAPW forces (#2636) | ||
| bbf16fb (-830) | Ole Schuett | Remove unused GitHub workflows | ||
| e1cb72e (-831) | mattiatj | Fix logicals for RTP/Ehrenfest | ||
| 26d600e (-832) | OK | Performance test took 34 minutes. | Juerg Hutter | Select DOF for finite difference debugging (dipole and force) (#2630) |
| d649f8f (-833) | OK | Performance test took 36 minutes. | Juerg Hutter | Activate force/stress debug printing from input (#2627) |
| 78ff48d (-834) | glb96 | RTP: Add velocity gauge | ||
| 90e3ec8 (-835) | Juerg Hutter | fxc potential (#2626) | ||
| be1541d (-836) | dependabot[bot] | Bump markdown-it-py from 2.1.0 to 2.2.0 in /tools/precommit | ||
| b9fdf4e (-837) | Matthias Krack | Fix for libint build with Intel oneAPI | ||
| 1da4a73 (-838) | OK | Performance test took 33 minutes. | Dr. Mathieu Taillefumier | Use one CMakeLists.txt file for each C dependency when it makes sense |
| 74355ed (-839) | Dr. Mathieu Taillefumier | create the cmake find module for cp2k | ||
| ca396fc (-840) | Ole Schütt | Refactor get_atomic_kind_set to expect ALLOCATABLE. | ||
| a77e659 (-841) | Frederick Stein | Fix unassociated lumo_ptr (#2618) | ||
| 444a873 (-842) | OK | Performance test took 35 minutes. | Ole Schütt | Regtesting: Replace misused create_task with immediate await |
| 441fa0e (-843) | Matthias Krack | Add requirement for regression testing | ||
| 1edf9b7 (-844) | OK | Performance test took 34 minutes. | Ole Schütt | Docker: Remove build files to reduce image size |
| 04096ff (-845) | Juerg Hutter | Low spin ROKS with hybrid functionals (no ADMM) + regtests (#2582) | ||
| 8c73008 (-846) | OK | Performance test took 35 minutes. | mattiatj | refactor build_local_moments_der_matrix (#2577) |
| 2e6be7a (-847) | Ole Schütt | CMake: Add generate_cmakelists.py | ||
| 3c9a402 (-848) | Edward Ditler | Replace remaining cp_fm_gemm calls | ||
| b2cb13c (-849) | Edward Ditler | Fix coding conventions | ||
| 64b48f6 (-850) | OK | Performance test took 33 minutes. | Ole Schütt | Conventions: Assign more specific c-numbers |
| 8eefebb (-851) | dependabot[bot] | Bump werkzeug from 2.2.2 to 2.2.3 in /tools/precommit | ||
| c11120c (-852) | OK | Performance test took 36 minutes. | Frederick Stein | Fix detection of system Open MPI (#2578) |
| f387d9e (-853) | OK | Performance test took 34 minutes. | Dr. Mathieu Taillefumier | Add missing Fortran files to CMakeLists.txt |
| 239d071 (-854) | Ole Schütt | Remove unnecessary stats from ALLOCATE in qs_rho_atom_methods.F | ||
| 91b75ff (-855) | Ole Schütt | Add default initializers to qs_rho_atom_types.F | ||
| e9823b4 (-856) | Ole Schütt | Add default initializers to qs_linres_types.F | ||
| 685d0db (-857) | OK | Performance test took 35 minutes. | Taillefumier Mathieu | More cmake updates (#2570) |
| d463602 (-858) | Edward Ditler | Implementation of the NVPT for APTs and AATs in velocity form (#2568) | ||
| 81b9807 (-859) | OK | Performance test took 35 minutes. | marcella | prettify (#2571) |
| bc2b9ad (-860) | OK | Performance test took 36 minutes. | Ole Schütt | Conventions: Make default initializers mandatory |
| 52c01cb (-861) | OK | Performance test took 35 minutes. | Frederick Stein | Fix conventions (#2565) |
| d99951c (-862) | Ole Schütt | Conventions: Add wiki links for in-depth explanations | ||
| 9dbcf48 (-863) | Ole Schütt | Add Ne-hybrid-periodic-shortrange.inp to legacy slow tests | ||
| 3a22c34 (-864) | glb96 | RTP: Fix segfault and adjust tolerances | ||
| 9bd9310 (-865) | OK | Performance test took 34 minutes. | Edward Ditler | Add qs_dcdr implementation for nspins>1 |
| 1891bb1 (-866) | Frederick Stein | Replace arrays of cp_cfm_p_type with arrays of cp_cfm_type (#2555) | ||
| 6b3d500 (-867) | OK | Performance test took 35 minutes. | Ole Schütt | Add default initializers to rt_propagation_types.F |
| 5def639 (-868) | OK | Performance test took 37 minutes. | 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) | OK | Performance test took 34 minutes. | Matthias Krack | Update arch files (SIRIUS 7.3.2 -> 7.4.3) |
| d51b722 (-882) | Ole Schütt | Docker: Upgrade mypy to speedup python test | ||
| 546138b (-883) | Matthias Krack | Fix wrong target assignment | ||
| 427e198 (-884) | OK | Performance test took 36 minutes. | glb96 | Add linear density delta kick |
| 3114f69 (-885) | Dr. Mathieu Taillefumier | Update SIRIUS | ||
| 05bd493 (-886) | Ole Schütt | Dashboard: Fix generate_regtest_survey.py | ||
| 18edcb3 (-887) | Rangsiman Ketkaew | Add .vscode to .gitignore | ||
| 7740c9a (-888) | Frederick Stein | Add slow tests | ||
| 41df8e9 (-889) | Frederick Stein | Use mpiexec in favor of mpirun | ||
| dc4cb0e (-890) | Frederick Stein | Use mpifort in favor of mpif90 | ||
| c17f64e (-891) | Matthias Krack | Add more target mappings for gcc to OpenBLAS | ||
| 6b17b8f (-892) | Andreas Fischer | Fix typo in arch/Linux-intel-x86_64.psmp | ||
| add1d78 (-893) | OK | Performance test took 33 minutes. | mattiatj | fix strings |
| f64c274 (-894) | mattiatj | update keyword descriptions for RTP | ||
| 45a2e79 (-895) | Ole Schütt | Fix various simple Valgrind issues | ||
| 75bc0d2 (-896) | Ole Schütt | Regtesting: Add Valgrind option | ||
| 03b4147 (-897) | OK | Performance test took 36 minutes. | Ole Schütt | Remove some more unused parameters |
| 3916455 (-898) | OK | Performance test took 33 minutes. | Ole Schütt | Let nequip_unittest fail when libtorch is missing |
| 0e32797 (-899) | Ole Schütt | Regtesting: Introduce tests/UNIT_TESTS file | ||
| e3281e0 (-900) | OK | Performance test took 33 minutes. | Ole Schütt | Docker: Fix typo in cmake variable and add check for warnings |
| 755e56a (-901) | Ole Schütt | Toolchain: Add -Werror=unused-parameter and -Werror=unused-label | ||
| 9f57795 (-902) | Ole Schütt | Remove unused label from beta_gamma_psi.F | ||
| 94dc867 (-903) | Ole Schütt | Remove unused parameters | ||
| 8f18a4e (-904) | Ole Schütt | FIST: Fix CMake build and conventions for NequIP | ||
| 1ed42ca (-905) | OK | Performance test took 33 minutes. | gabriele16 | FIST: Add NequIP equivariant neural network potentials |
| 452b325 (-906) | OK | Performance test took 33 minutes. | mattiatj | Refactor allocations of imaginary parts for RTP (#2531) |
| ba72484 (-907) | OK | Performance test took 36 minutes. | Matthias Krack | Add info for sourceable arch files and links to HowTos |
| 4832040 (-908) | OK | Performance test took 34 minutes. | Matthias Krack | Keep compatibility with bash v3 |
| cd787c2 (-909) | Ole Schütt | PAO: Fix unused parameter and CMake build | ||
| 5e06bd5 (-910) | glb96 | Update track imag density (#6) | ||
| 6a4002a (-911) | Matthias Krack | Consider target CPU in OpenBLAS toolchain build | ||
| 530234f (-912) | OK | Performance test took 32 minutes. | 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 | Performance test took 33 minutes. | Dr. Mathieu Taillefumier | More cmake fixes |
| 52891dc (-919) | Juerg Hutter | New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (#2511) | ||
| b01cdf0 (-920) | Ole Schütt | Regtesting: Add check for slow tests | ||
| 0ea91c6 (-921) | OK | Performance test took 32 minutes. | Frederick Stein | Accelerate more tests |
| 10ddac4 (-922) | Frederick Stein | Fix segfaults | ||
| cb4512d (-923) | Frederick Stein | Fix threshold | ||
| 60432cd (-924) | OK | Performance test took 34 minutes. | Frederick Stein | Replace arrays of cp_fm_p_type with arrays of cp_fm_type (#2513) |
| baad364 (-925) | Frederick Stein | Accelerate some of the regtests | ||
| e64b331 (-926) | Taillefumier Mathieu | Various cmake improvements | ||
| e865488 (-927) | Matthias Krack | Reduce optimisation level for paw_basis_types.F | ||
| d252d28 (-928) | OK | Performance test took 37 minutes. | glb96 | Fix rtp partial occ density matrix (#4) |
| b578666 (-929) | glb96 | fix small issue: (i) print already done in anoter subroutine, (ii) print the actual occupation of the mos during rtp | ||
| 6769890 (-930) | Frederick Stein | Add option to set number of MP2 integration groups externally | ||
| b673757 (-931) | Juerg Hutter | New scheme to allow for extended local basis set in GAPW (#2503) | ||
| df34d87 (-932) | Ole Schütt | Regtesting: Add --smoketest option | ||
| 1653b3b (-933) | Ole Schütt | Remove deprecated do_regtest shell script | ||
| 15b8176 (-934) | OK | Performance test took 36 minutes. | Frederick Stein | Fix degenerate orbitals in MP2 |
| 8d394f6 (-935) | OK | Performance test took 32 minutes. | Matthias Krack | Update arch files (libxc 6.0.0 -> 6.1.0) |
| 0e722df (-936) | OK | Performance test took 32 minutes. | Frederick Stein | Bump LibXC to version 6.1.0 |
| d479bf3 (-937) | Matthias Krack | Exclude unused lib from toolchain build | ||
| 719a8cd (-938) | abussy | Low-scaling| minor optimization of RI-HFX/post-HF tensor code | ||
| b3f583d (-939) | OK | Performance test took 33 minutes. | Frederick Stein | Adjust preprocessor flags in arch files and toolchain |
| 81cb08f (-940) | Frederick Stein | Make mpi_f08 opt-in | ||
| 3c3bfb1 (-941) | Frederick Stein | Require arrays to be contiguous wherever possible | ||
| 2d7b827 (-942) | Frederick Stein | Remove never used variables | ||
| ebfc747 (-943) | Frederick Stein | Adjust arch files to missing mpi_f08 module | ||
| 7234544 (-944) | Frederick Stein | Update installation instructions | ||
| 2587b29 (-945) | Frederick Stein | Add switch between mpi and mpi_f08 | ||
| 9b6bceb (-946) | Frederick Stein | Switch to mpi_f08 | ||
| cdc973b (-947) | Frederick Stein | Fix compilation issues with intel | ||
| 72f72f4 (-948) | OK | Performance test took 31 minutes. | Matthias Krack | Fix build of static CP2K binary |
| 0af815c (-949) | Matthias Krack | Fix build of static CP2K binary | ||
| e390d0e (-950) | OK | Performance test took 33 minutes. | Jan Wilhelm | Remove unused parameters from mp2_ri_2c.F |
| ebdeb28 (-951) | OK | Performance test took 31 minutes. | Jan Wilhelm | periodic GW: RI with truncated Coulomb metric and memory reduction |
| 523d85c (-952) | OK | Performance test took 35 minutes. | Frederick Stein | Fix realspace_grid_types |
| 87ec497 (-953) | OK | Performance test took 33 minutes. | Juerg Hutter | Regtests for LnPP2 (#2491) |
| 0afd20d (-954) | Frederick Stein | Fix MP2 gradients with degenerate occ orbital pairs | ||
| e11c7d5 (-955) | OK | Performance test took 36 minutes. | Juerg Hutter | Set core states for 4f in core LaPP (#2487) |
| bc46400 (-956) | OK | Performance test took 33 minutes. | Ole Schütt | Manual: Add 2023.1 release |
| 5c1914d (-957) | Ole Schütt | Manual: Add option to disable edit links for release | ||
| 64a6e2e (-958) | Ole Schütt | Update cp2k_info.F to 2023 | ||
| ffbd2cd (-959) | Ole Schütt | precommit: Check copyright banner in LICENSE files | ||
| 86b6673 (-960) | Ole Schütt | update to 2023 | ||
| b888bd8 (-961) | OK | Performance test took 34 minutes. | Alfio Lazzaro | Update DBCSR |
| 2f44d44 (-962) | Alfio Lazzaro | Remove old Daint GPU-MC performance and Swan CCE tests | ||
| 3169bf5 (-963) | OK | Performance test took 33 minutes. | Matthias Krack | Sync arch files with toolchain |
| 087a370 (-964) | Ole Schütt | Touch up benchmarks/QS_low_scaling_postHF/README.md | ||
| 0e3ee1d (-965) | Ole Schütt | Toolchain: Download GCC prerequisites from cp2k.org | ||
| b97619e (-966) | Ole Schütt | Toolchain: Upgrade to ELPA 2022.11.001 | ||
| 05f53a4 (-967) | OK | Performance test took 32 minutes. | Ole Schütt | DBT: Fix uninitialized values in batched contraction |
| d9506c3 (-968) | Ole Schütt | Revert "Updating SIRIUS to latest version" | ||
| 2216e23 (-969) | OK | Performance test took 34 minutes. | Juerg Hutter | LnPP2 from Junbo Lu <lujunbo15@gmail.com> (#2475) |
| a7d57e0 (-970) | OK | Performance test took 35 minutes. | abussy | Fix dashboard (HFX RTP) |
| b3e0832 (-971) | abussy | Added low-scaling post-HF gradient benchmarks | ||
| e8639a4 (-972) | OK | Performance test took 32 minutes. | Juerg Hutter | New set of PP and basis sets for Lanthanides (#2472) |
| 671523f (-973) | abussy | RTP| avoid recomputing HFX integrals if ions are fixed | ||
| f76a004 (-974) | OK | Performance test took 32 minutes. | Ole Schütt | Remove unused autotools build system |
| 11d7542 (-975) | Matthias Krack | Include plumed into Darwin arm64 test (Apple M1) | ||
| 0389982 (-976) | OK | Performance test took 33 minutes. | Matthias Krack | Update arch files (#2467) |
| dfa21c5 (-977) | Matthias Krack | mpich 3.4.3 -> 4.0.3 | ||
| a8fdff0 (-978) | Matthias Krack | plumed 2.8.0 -> 2.8.1 | ||
| bc9d179 (-979) | Matthias Krack | cmake 3.24.2 -> 3.25.1 | ||
| 219e404 (-980) | OK | Performance test took 33 minutes. | Dr. Mathieu Taillefumier | Updating SIRIUS to latest version |
| 2d9c002 (-981) | Matthias Krack | Adjust tolerance | ||
| 59c228a (-982) | OK | Performance test took 33 minutes. | Harald Forbert | fix extrapolation reporting bug in NNPs [lduran] |
| 6d2808e (-983) | abussy | Fix OpenMPI toolchain | ||
| 4989f36 (-984) | OK | Performance test took 34 minutes. | Frederick Stein | Remove missing mentions of mpi2 or mpi3 |
| 0f4c3be (-985) | OK | Performance test took 34 minutes. | Matthias Krack | Relocate shift |
| 3dc8098 (-986) | Matthias Krack | Revise processing of -j flag | ||
| 399e6db (-987) | OK | Performance test took 36 minutes. | Matthias Krack | Initialize logical variables |
| 4f5dc21 (-988) | Matthias Krack | Allow to limit the number of tasks for the toolchain build | ||
| 7c2cbad (-989) | OK | Performance test took 35 minutes. | Matthias Krack | Introduce force field database for Fist |
| 77551af (-990) | Frederick Stein | Fix dashboard | ||
| ee2fa20 (-991) | Frederick Stein | Fix a few missing symbols | ||
| 09b7866 (-992) | Frederick Stein | Refactor MPI file handle | ||
| eb42053 (-993) | Frederick Stein | Refactor MPI window handle | ||
| 1384917 (-994) | Frederick Stein | Refactor MPI request handle | ||
| 85c589e (-995) | Frederick Stein | Replace an isendrecv/waitall sequence with the corresponding blocking call | ||
| a093d8a (-996) | Frederick Stein | Refactor comparison operators for mp_comm_type | ||
| e9b5535 (-997) | Frederick Stein | Refactor mp_comm_* constants | ||
| a835182 (-998) | Frederick Stein | Refactor communicator handle, works with sdbg | ||
| 385cb98 (-999) | Matthias Krack | Add patch for missing comma at end of line in mgga_xc_b97mv.c | ||
| dcdcc00 (-1000) | Matthias Krack | Remove warning because the check is now performed all keywords | ||
| 63b680d (-1001) | Matthias Krack | Print warning until the LIBXC issue is resolved | ||
| c43c513 (-1002) | Matthias Krack | Ensure keyword names of non-zero string length | ||
| a251e6e (-1003) | Matthias Krack | Ensure section names of non-zero string length | ||
| 6de0890 (-1004) | Matthias Krack | Rellocate USE statement | ||
| f2b21f0 (-1005) | Matthias Krack | Check for LIBXC parameter names of zero-string length | ||
| 0a22203 (-1006) | OK | Performance test took 33 minutes. | Frederick Stein | Enforce blocksize to be the power of 2 if we work with ELPA |
| 6122b45 (-1007) | Matthias Krack | Filter empty keywords | ||
| f5c3e57 (-1008) | Matthias Krack | Update arch files (ELPA) | ||
| eb0d6ee (-1009) | OK | Performance test took 34 minutes. | Ole Schütt | Toolchain: Upgrade to ELPA 2022.11.001.rc2 |
| 904a2ce (-1010) | Frederick Stein | Limit the number of parallel communication channels to reduce the memory footprint | ||
| d8f3624 (-1011) | OK | Performance test took 34 minutes. | Taillefumier Mathieu | Various fixes for the cmake build system |
| 9925f6d (-1012) | glb96 | RT print | ||
| 7444654 (-1013) | OK | Performance test took 34 minutes. | Anna Hehn | Further changes for NewtonX interface |
| 1ed20a1 (-1014) | Matthias Krack | Clean arch files from DFLAG __MPI_VERSION | ||
| 54f4618 (-1015) | OK | Performance test took 35 minutes. | Frederick Stein | Improve numerical stability and improve performance (#2440) |
| 3c4ada8 (-1016) | Frederick Stein | Fix issues with the NVIDIA compiler (#2441) | ||
| eb88d02 (-1017) | abussy | Fix ScalaPACK toolchain | ||
| fc6d0f8 (-1018) | Frederick Stein | Drop Support for MPI 2.0 (#2438) | ||
| 415333d (-1019) | OK | Performance test took 35 minutes. | Frederick Stein | Improve communication for RPA gradients (#2435) |
| 682b821 (-1020) | Frederick Stein | Continue refactoring cp_fm_p_type (#2436) | ||
| f751b4c (-1021) | Matthias Krack | Restrict check to arch x86_64 | ||
| b753bb9 (-1022) | OK | Performance test took 33 minutes. | Juerg Hutter | Remove unused parameter (#2433) |
| 06cede5 (-1023) | OK | Performance test took 33 minutes. | hforbert | add missing xyz output format for helium and fixes of corner cases (#2432) |
| 8ef42d3 (-1024) | Ole Schütt | Torch: Use CUDA backend when available | ||
| 2cd2f20 (-1025) | Juerg Hutter | Options for DFTB vdW: UFF|D2|D3|D3(BJ) (#2431) | ||
| 71e3cc1 (-1026) | OK | Performance test took 35 minutes. | Dr. Mathieu Taillefumier | Remove the troublesome cmake file |
| 370bddd (-1027) | Dr. Mathieu Taillefumier | Fix a licencing issue. | ||
| 5724b39 (-1028) | Dr. Mathieu Taillefumier | Add libtorch support to cmake build system | ||
| c025c99 (-1029) | Ole Schütt | torch: Fix buffer overflow | ||
| 137256b (-1030) | Matthias Krack | Retrieve last token | ||
| f710aec (-1031) | Matthias Krack | Print system info with glibc version | ||
| 43746ff (-1032) | Matthias Krack | Skip libtorch if glibc is too old | ||
| a856837 (-1033) | OK | Performance test took 35 minutes. | Ole Schütt | Various small fixes to libtorch support |
| b3a0e82 (-1034) | Matthias Krack | Update GNU/Linux arch file for libtorch | ||
| fcb0f64 (-1035) | OK | Performance test took 33 minutes. | Ole Schütt | Add support for Torch which is needed by NequIP |
| 72b5337 (-1036) | Matthias Krack | Print system info | ||
| 1999c94 (-1037) | OK | Performance test took 36 minutes. | Matthias Krack | Use unused variable |
| a007b1b (-1038) | OK | Performance test took 37 minutes. | Matthias Krack | Update test for aiida-cp2k (v1.5.0 -> v2.0.0b0) |
| 9aeaa09 (-1039) | mattiatj | print real and imaginary parts of the MO coefficients during RTP | ||
| 6e16aa4 (-1040) | OK | Performance test took 35 minutes. | abussy | Fix printing of low-scaling post-HF |
| a5ffd19 (-1041) | OK | Performance test took 36 minutes. | Frederick Stein | Refactor calculation of RPA density matrix (#2418) |
| 55e8de4 (-1042) | Mikael Simberg | Fix typo in FindMKL.cmake | ||
| 92831d4 (-1043) | Ole Schütt | Adjust tolerance of regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp | ||
| 05de444 (-1044) | Ole Schütt | Docker: Disable CUDA JIT cache for HIP tests | ||
| 979a205 (-1045) | OK | Performance test took 34 minutes. | Matthias Krack | Update arch files (ScaLAPACK 2.1.0 -> 2.2.1) |
| 4f62eeb (-1046) | OK | Performance test took 36 minutes. | Ole Schütt | Docker: Upgrade HIP tests to Ubuntu 22.04 |
| d6dd56c (-1047) | Matthias Krack | Fix #2411 | ||
| 87cd5d3 (-1048) | Matthias Krack | Try to fix #2411 | ||
| e66a936 (-1049) | Matthias Krack | Try to make GNU fail like Intel compiler (#2411) | ||
| e3c5558 (-1050) | Matthias Krack | Add POINTER attribute for admm_env | ||
| 63f81a7 (-1051) | OK | Performance test took 34 minutes. | Ole Schütt | Dashboard: Add test for CMake |
| 8365100 (-1052) | Matthias Krack | Revise regtester description | ||
| 09c3b81 (-1053) | Matthias Krack | Retire Raspberry Pi 4 regression tester | ||
| 851a0f1 (-1054) | Taillefumier Mathieu | Cmake improvements | ||
| bbe71a2 (-1055) | OK | Performance test took 36 minutes. | Frederick Stein | Accelerate the calculation of the RPA density matrices (#2406) |
| 393dd79 (-1056) | OK | Performance test took 34 minutes. | Ole Schütt | DBM: Switch to realloc |
| 2c4c288 (-1057) | Ole Schütt | Docker: Add draft of Dockerfile.test_nvhpc | ||
| be86bd7 (-1058) | Ole Schütt | Fix missing OpenMP variable in rpa_gw_ic.F | ||
| afe351c (-1059) | Ole Schütt | Workaround for nvfortran compiler | ||
| c027d79 (-1060) | Matthias Krack | Add sponsor | ||
| de0b164 (-1061) | Matthias Krack | Add Apple M1 (macOS) regression tester | ||
| 8fdf43c (-1062) | Matthias Krack | Enable checks in macOS arch files | ||
| e284e85 (-1063) | OK | Performance test took 35 minutes. | Matthias Krack | Rename arch files |
| 4944ef1 (-1064) | OK | Performance test took 34 minutes. | Sebastian Muraru | Update tool_kit.sh |
| 60a779e (-1065) | Frederick Stein | Refactor mo_set_p_type and cp_fm_p_type (#2400) | ||
| 8538f92 (-1066) | OK | Performance test took 36 minutes. | Matthias Krack | Update Darwin arch files |
| 8018760 (-1067) | Matthias Krack | New ARM64 arch files for Apple M1 (Darwin, MacOS Ventura) | ||
| 9a05e22 (-1068) | Matthias Krack | Adapt linker syntax for MacOS | ||
| fdee58b (-1069) | OK | Performance test took 34 minutes. | Matthias Krack | Update ARM64 arch file for Apple M1 (Ventura) |
| d600294 (-1070) | OK | Performance test took 36 minutes. | Ole Schütt | Dashboard: Add test for ARM64 |
| 7b1b5d1 (-1071) | Ole Schütt | Docker: Add test for ARM64 | ||
| 8586a61 (-1072) | Ole Schütt | Docker: Simplify generate_dockerfiles.py | ||
| a374e79 (-1073) | OK | Performance test took 36 minutes. | Matthias Krack | Remove declaration of unused variable |
| 0a00cb9 (-1074) | Matthias Krack | Consolidate SCCS implementation | ||
| 32b3984 (-1075) | OK | Performance test took 33 minutes. | Frederick Stein | Refactoring (#2392) |
| d7412ee (-1076) | OK | Performance test took 34 minutes. | Ole Schütt | Docker: Add draft for Dockerfile.test_cmake |
| 9ad87fd (-1077) | Frederick Stein | Improve numerical stability of quartically-scaling SOS-MP2/RPA gradients (#2390) | ||
| a213519 (-1078) | OK | Performance test took 35 minutes. | Juerg Hutter | Add ground state forces to TDDFPT forces in property calculation (#2386) |
| 0a7d28b (-1079) | OK | Performance test took 35 minutes. | Ole Schütt | precommit: Check copyright banner of cmake files |
| 786bc82 (-1080) | Ole Schütt | precommit: Switch from markdownlint to mdformat | ||
| f95d3a4 (-1081) | Ole Schütt | precommit: Migration Docker image to artifact registry | ||
| f43f781 (-1082) | Frederick Stein | Fix dashboard (#2385) | ||
| e58a972 (-1083) | OK | Performance test took 36 minutes. | Frederick Stein | Refactoring (#2382) |
| 4083d96 (-1084) | OK | Performance test took 34 minutes. | Juerg Hutter | Bug Fix Output of TD forces for parallel runs (#2381) |
| f36b488 (-1085) | OK | Performance test took 33 minutes. | Ole Schütt | Docker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu22.04 |
| 5fb3b11 (-1086) | Ole Schütt | Toolchain: Speedup ELPA build | ||
| b0f1689 (-1087) | Taillefumier Mathieu | Use cmake to build cp2k | ||
| bb1178b (-1088) | Juerg Hutter | More tests on GAPW Linres (#2377) | ||
| 3da2cc5 (-1089) | Frederick Stein | Fix threshold | ||
| 479ae5a (-1090) | Frederick Stein | Fix group_size /= 1 | ||
| 0078135 (-1091) | OK | Performance test took 36 minutes. | Frederick Stein | Fix and improve RPA and SOS-MP2 gradients (#2375) |
| 3a41019 (-1092) | Frederick Stein | Fix missing library with HIP (#2356) | ||
| a3b6180 (-1093) | OK | Performance test took 33 minutes. (cached) | abussy | Updated Eiger arch file |
| d71249d (-1094) | OK | Performance test took 33 minutes. (cached) | Matthias Krack | Update arch files (QUIP 0.9.10) |
| 5c6c216 (-1095) | Matthias Krack | Update arch files (ELPA 2022.05.001) | ||
| 331359a (-1096) | OK | Performance test took 33 minutes. | Ole Schütt | Docker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu20.04 and disable CUDA JIT cache |
| 1d3909a (-1097) | Ole Schütt | regtesting: Call nvidia-smi and rocm-smi when available | ||
| 10874d4 (-1098) | Juerg Hutter | GAPW ADMM Linres: bugfixes (#2371) | ||
| 26c4836 (-1099) | Ole Schütt | Toolchain: Upgrade to ELPA 2022.05.001 | ||
| 3afb8bf (-1100) | Ole Schütt | Toolchain: Upgrade to QUIP 0.9.10 | ||
| 34639cb (-1101) | OK | Performance test took 33 minutes. | abussy | RPA| Use QS%EPS_PGF_ORB for 3c ints/derivs |
| bdcfe89 (-1102) | OK | Performance test took 35 minutes. | Juerg Hutter | K ADMM basis (#2367) |
| 2940f7c (-1103) | OK | Performance test took 34 minutes. | Juerg Hutter | New algorithm to calculate particle states in NTO analysis (#2366) |
| cb0f57c (-1104) | OK | Performance test took 33 minutes. | Juerg Hutter | Fix printing of forces (restrict to single thread) (#2365) |
| b050198 (-1105) | OK | Performance test took 35 minutes. | Juerg Hutter | Excited state forces as property in TDDFT (#2363) |
| 4ad85c1 (-1106) | OK | Performance test took 35 minutes. (cached) | Matthias Krack | Update arch files (LIBXC 6.0.0) |
| 9400c5a (-1107) | OK | Performance test took 35 minutes. | Frederick Stein | Bump LibXC to version 6.0.0 (#2358) |
| 5ffa32a (-1108) | Alfio Lazzaro | Update README.md | ||
| 8d96446 (-1109) | OK | Performance test took 33 minutes. (cached) | Matthias Krack | Update arch file |
| 672e157 (-1110) | OK | Performance test took 33 minutes. | Matthias Krack | Define FFTW_ROOT if not set yet |
| 26e92f6 (-1111) | Matthias Krack | Fix for FFTW detection | ||
| a82625b (-1112) | abussy | RPA| Very minor memory opt in low-scaling forces | ||
| 655fccd (-1113) | Ole Schütt | pw: Add missing ifdefs for __NO_OFFLOAD_PW | ||
| 1f91672 (-1114) | Ole Schütt | Stop using OpenMP in .cu files to accommodate HIP | ||
| e6ae667 (-1115) | Matthias Krack | Fix undefined reference to pw_release | ||
| 7d91dcf (-1116) | abussy | Adapted RI-HFX single node benchmark input | ||
| cea20fb (-1117) | OK | Performance test took 36 minutes. | Juerg Hutter | GAPW: towards response and TDDFT forces (#2345) |
| 16f0f40 (-1118) | Frederick Stein | Fix conventions | ||
| 5c163be (-1119) | Juerg Hutter | Active Space Interface: update to latest version (Max) (#2346) | ||
| e64daf4 (-1120) | OK | Performance test took 36 minutes. | mattiatj | RTP gauges (#2343) |
| 5277e49 (-1121) | OK | Performance test took 39 minutes. | Frederick Stein | Continue refactoring of pw_type (#2340) |
| c46dbb5 (-1122) | OK | Performance test took 38 minutes. | Frederick Stein | Fix regtests |
| 602e593 (-1123) | abussy | RI-HFX| more consistent GPU memory usage SCF/force | ||
| c173108 (-1124) | Frederick Stein | WFC: Add the option to set gap and range externally for RPA/SOS-MP2 (#2339) | ||
| aeeea1b (-1125) | OK | Performance test took 35 minutes. | Ole Schütt | Adjust tolerance of QS/regtest-dcdft-force/N2_t08.inp |
| ee6c3aa (-1126) | Ole Schütt | Offload: Fix enum vs int mix-up | ||
| 9c6658e (-1127) | Ole Schütt | Adjust tolerance of TABPOT tests | ||
| dab83a3 (-1128) | Ole Schütt | Add qs_rho_unset_rho_a() to avoid passing NULL() to qs_rho_set() | ||
| 423c700 (-1129) | Ole Schütt | Avoid passing NULL() to xc_calc_2nd_deriv() | ||
| 292dde1 (-1130) | Ole Schütt | Make cell_to_index OPTIONAL in build_core_ppl/ppnl | ||
| cf8611f (-1131) | Ole Schütt | Make charges OPTIONAL in write_fist_particle_coordinates() | ||
| 064a506 (-1132) | Ole Schütt | Conventions: Add check for passing NULL() as argument | ||
| c613f8c (-1133) | Ole Schütt | Conventions: Add types to analyze_gfortran_ast.py | ||
| a8d1194 (-1134) | Ole Schütt | Conventions: Reformat analyze_gfortran_ast.py | ||
| f51da1b (-1135) | OK | Performance test took 35 minutes. | Frederick Stein | Prevent case that ortho is not associated |
| 6df1cbb (-1136) | Da Teng | Forcefield: Add table potential type TABPOT | ||
| 829ad49 (-1137) | Frederick Stein | Remove null pointers if they are passed as optional arguments (#2332) | ||
| e4f847e (-1138) | OK | Performance test took 38 minutes. | Ole Schütt | Add missing libint dependency to DC-DFT and EC tests |
| 26180e8 (-1139) | abussy | RI-HFX| better memory usage when printing RI-HFX | ||
| 8c0411e (-1140) | OK | Performance test took 35 minutes. | Matthias Krack | Resort to leak check only |
| 5278d96 (-1141) | Matthias Krack | Resort to leak check only | ||
| 91e7af0 (-1142) | Fabian Belleflamme | EC| Adjust regtest and coding convention | ||
| e7ab7ad (-1143) | Matthias Krack | Disable libvori and libxsmm explicitly for Darwin-aarch64 | ||
| f5e83b7 (-1144) | OK | Performance test took 35 minutes. | Tiziano Müller | data: add pob-rev2 basis sets and ECP (#2315) |
| eb72e4c (-1145) | fbelle | EC| Variational Density-Corrected DFT (DFT) (#2322) | ||
| 454c284 (-1146) | Matthias Krack | Fix invalid FFTW include path | ||
| 4505659 (-1147) | Frederick Stein | Fix convention checker and threshold (#2324) | ||
| c2dc0ed (-1148) | OK | Performance test took 37 minutes. | Frederick Stein | Make pointers contiguous to fix gcc8 (#2319) |
| b41f84f (-1149) | abussy | RI-HFX| minor memory usage improvement | ||
| 8b06a4d (-1150) | Matthias Krack | Add toolchain flag for MPICH device | ||
| 77a50e6 (-1151) | Frederick Stein | Fix intel compiler | ||
| 68e7d5f (-1152) | Ole Schütt | Toolchain: Hardcode cp2k.org in download helper | ||
| d6c4295 (-1153) | Ole Schütt | Toolchain: Download all package from cp2k.org | ||
| efffbaa (-1154) | Ole Schütt | Toolchain: Remove options for installing development versions | ||
| 8ad26fd (-1155) | Frederick Stein | Refactor the PW package (#2316) | ||
| 9368edd (-1156) | OK | Performance test took 34 minutes. | Matthias Krack | Fix generic build for ELPA |
| b7650e8 (-1157) | Matthias Krack | Enable toolchain build for target CPU with Intel | ||
| 5e8e3f3 (-1158) | Matthias Krack | Restrict the generation of tuned library configuration flags based on `/proc/cpuinfo` to `--target-cpu=native` | ||
| 1f20e2b (-1159) | Matthias Krack | Restrict the generation of tuned library configuration flags based on `/proc/cpuinfo` to `--target-cpu=native` | ||
| 270e00f (-1160) | Matthias Krack | Enable toolchain build for target CPU | ||
| a1070fe (-1161) | OK | Performance test took 39 minutes. (cached) | Matthias Krack | Update arch files |
| 38c8f40 (-1162) | Matthias Krack | Move -fsanitize flag | ||
| e2bd27a (-1163) | OK | Performance test took 39 minutes. (cached) | Matthias Krack | Update arch file for leak check |
| 848fd4f (-1164) | OK | Performance test took 39 minutes. (cached) | Matthias Krack | Fix syntax error |
| 2616d1f (-1165) | OK | Performance test took 39 minutes. | Ole Schütt | Dashboard: Add address sanitizer test |
| df0696d (-1166) | Ole Schütt | Make address sanitizer happy | ||
| faca744 (-1167) | Ole Schütt | Docker: Add address sanitizer test | ||
| 99df2e6 (-1168) | Matthias Krack | Update arch file | ||
| a07564e (-1169) | Matthias Krack | Switch to latest cmake release 3.24.2 | ||
| 78096bc (-1170) | OK | Performance test took 37 minutes. | Matthias Krack | Switch to latest OpenMPI release 4.1.4 |
| 2a8b4f8 (-1171) | Matthias Krack | Switch to latest GNU compiler release 12.2.0 | ||
| b3da734 (-1172) | OK | Performance test took 37 minutes. | Frederick Stein | Refactor accessing components of the matrix struct |
| 556e6c8 (-1173) | Frederick Stein | Further refactoring of the fm package (#2294) | ||
| fb438e6 (-1174) | OK | Performance test took 35 minutes. | Matthias Krack | Make exponent integer and add more validity checks |
| 948733f (-1175) | OK | Performance test took 38 minutes. | abussy | RI-HFX| Added PRINT section for density and RI integrals |
| 6aa78c0 (-1176) | Matthias Krack | Reduce runtime for performance tests | ||
| 4373476 (-1177) | OK | Performance test took 37 minutes. (cached) | Matthias Krack | Update dashboard (CRAY performance tests) |
| cd30829 (-1178) | OK | Performance test took 37 minutes. (cached) | Matthias Krack | Retire Intel 22.1 regression tester |
| 1ca6ba6 (-1179) | OK | Performance test took 37 minutes. | Dr. Mathieu Taillefumier | Add extra check for mutually exclude giving U (or J) and U_MINUS_J parameters |
| 378308f (-1180) | Dr. Mathieu Taillefumier | Remove unnecessary check | ||
| 821529d (-1181) | Dr. Mathieu Taillefumier | Minor changes | ||
| 80f9abb (-1182) | Dr. Mathieu Taillefumier | Remove __SIRIUS conditional code | ||
| 86aeba6 (-1183) | Dr. Mathieu Taillefumier | Enable sirius support of dft+U | ||
| e711b3a (-1184) | Ole Schütt | Docker: Fix and update Intel oneAPI test | ||
| 561bb86 (-1185) | Matthias Krack | Add Wigner 3-j symbols | ||
| d529ce5 (-1186) | OK | Performance test took 38 minutes. | abussy | Updated Eiger arch file |
| 60e7897 (-1187) | Ole Schütt | Remove unnecessary critical regions to help ifx compiler | ||
| 70ce0ff (-1188) | Juerg Hutter | xTB short range Coulomb: use special neighbor list (#2287) | ||
| fd7edf4 (-1189) | Ole Schütt | DBM: Add HIP support to standalone Makefile | ||
| abf5dcc (-1190) | OK | Performance test took 34 minutes. (cached) | Frederick Stein | Fix convention checks |
| 49635b3 (-1191) | OK | Performance test took 34 minutes. | Matthias Krack | Update arch files (COSMA v2.6.1 -> v2.6.2) |
| bd915bf (-1192) | Frederick Stein | Add interface to COSMA's pzgemm (#2283) | ||
| a629d24 (-1193) | OK | Performance test took 35 minutes. | Frederick Stein | Bump COSMA to version 2.6.2 |
| 4ddb46c (-1194) | OK | Performance test took 34 minutes. | Ole Schütt | Fix conventions suppression for cp_fm_gemm |
| 594a1fd (-1195) | Frederick Stein | Fix intent of POINTER | ||
| b201fcf (-1196) | OK | Performance test took 36 minutes. | Frederick Stein | Add switch for local DGEMM calls (#2279) |
| 240b584 (-1197) | OK | Performance test took 34 minutes. | Frederick Stein | Removal of never used parameter and process maps (#2278) |
| d348ce2 (-1198) | OK | Performance test took 34 minutes. | Frederick Stein | Refactoring of the fm module (#2277) |
| bee770e (-1199) | Frederick Stein | Reduce communication of degenerate part of MP2 (#2276) | ||
| 67eb5b1 (-1200) | OK | Performance test took 35 minutes. | abussy | Low-scaling post-HF| fix small bug with sparsity pattern of density matrices |
| 6ab37bb (-1201) | OK | Performance test took 35 minutes. | Frederick Stein | Fix thresholds |
| d56aa67 (-1202) | OK | Performance test took 35 minutes. | Frederick Stein | Add RPA gradients (#2271) |
| 762a309 (-1203) | Juerg Hutter | xTB and sTDA cutoff for short range Coulomb term (#2273) | ||
| eb97e8d (-1204) | Taillefumier Mathieu | SIRIUS: Add support for libvdwxc | ||
| 6a17118 (-1205) | Ole Schütt | Adjust thresholds in tests/QS/regtest-gapw-4 | ||
| 98100e4 (-1206) | OK | Performance test took 35 minutes. | Matthias Krack | Fix folder name |
| 78e4212 (-1207) | OK | Performance test took 35 minutes. | abussy | Store derivative 3c tensors in compressed format |
| 332c91b (-1208) | Juerg Hutter | Input for nproc<=4 consistent (#2266) | ||
| 7ff32b6 (-1209) | Ole Schütt | Toolchain: Switch to official spglib repro | ||
| bccce06 (-1210) | Juerg Hutter | Raman Intensities for harmonic vib. analysis (Beliz) (#2263) | ||
| f35f786 (-1211) | Matthias Krack | Update arch files | ||
| 350aa13 (-1212) | OK | Performance test took 37 minutes. | Ole Schütt | Adjust NUM_FV_STATES in He-full-potential.inp |
| 5fccb25 (-1213) | Ole Schütt | Input: Add check against empty enum labels | ||
| ded91ae (-1214) | Ole Schütt | Toolchain: Upgrade to SIRIUS 7.3.2 | ||
| 974e9e8 (-1215) | Jannik Buhr | fix typo in docstring | ||
| 6510372 (-1216) | OK | Performance test took 37 minutes. | 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 | Performance test took 37 minutes. | alazzaro | Include Mi250 GPU |
| f96081f (-1219) | Alfio Lazzaro | Add Mi250 GPU support (#2255) | ||
| d96d251 (-1220) | OK | Performance test took 38 minutes. | Ole Schütt | DBM: Change hash function to Cantor pairing |
| e50bdd6 (-1221) | Ole Schütt | DBM: Add checksum validation to miniapp | ||
| 245edd6 (-1222) | Ole Schütt | DBM: Switch to 2D sharding for better OpenMP data locality | ||
| d084757 (-1223) | Matthias Krack | Add abort message | ||
| da366e2 (-1224) | OK | Performance test took 38 minutes. | Matthias Krack | Adjust tolerance |
| 8bb6afe (-1225) | OK | Performance test took 37 minutes. | Ole Schütt | DBM: Add extra brackets to make icc happy |
| 260e8c7 (-1226) | Ole Schütt | DBM: Re-add lost 4x4x4 benchmark | ||
| 2174242 (-1227) | OK | Performance test took 41 minutes. | Matthias Krack | Fix INTENT attribute |
| 58f0607 (-1228) | OK | Performance test took 36 minutes. | Frederick Stein | Specialize calculate_wavefunction to a single gaussian (#2247) |
| a525afc (-1229) | Matthias Krack | Add test for Intel/MKL 22.2 (2021.6.0) | ||
| 5127a7d (-1230) | OK | Performance test took 36 minutes. | Matthias Krack | Fix INTENT attribute |
| 615aca1 (-1231) | OK | Performance test took 36 minutes. | Ole Schütt | DBM: Add contraction-like benchmarks to miniapp |
| 1b908eb (-1232) | Ole Schütt | DBM: OpenMP parallelize dbm_comm_iterator_start | ||
| 2a939a6 (-1233) | Ole Schütt | DBM: OpenMP parallelize compute_rows_max_eps | ||
| fd86e66 (-1234) | Ole Schütt | DBM: Fix compilation with GCC 7 | ||
| 9a2d883 (-1235) | OK | Performance test took 37 minutes. | Hans Pabst | DBM/benchmark: minor enhancements (#2242) |
| 52ce71a (-1236) | OK | Performance test took 37 minutes. (cached) | Matthias Krack | Update arch file |
| 8e1155f (-1237) | OK | Performance test took 37 minutes. | Matthias Krack | Align printout of the atomic coordinates |
| ab6471d (-1238) | OK | Performance test took 35 minutes. | Matthias Krack | Revise and tag MOLSYM printout |
| 11eb9ba (-1239) | OK | Performance test took 46 minutes. | Matthias Krack | Adjust tolerances |
| e985c5b (-1240) | Matthias Krack | Update arch files | ||
| 726aecf (-1241) | Matthias Krack | OpenBLAS 0.3.20 -> 0.3.21 | ||
| dbc548b (-1242) | Matthias Krack | Write proper error message | ||
| 14402e6 (-1243) | OK | Performance test took 44 minutes. | 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 | Performance test took 47 minutes. | Jan Wilhelm | refactoring GW/RPA k-point code (#2231) |
| 4528110 (-1249) | OK | Performance test took 52 minutes. | Juerg Hutter | Vibrational analysis: refactoring, prepare for Raman intensities (#2230) |
| eb8545b (-1250) | Jan Wilhelm | automatically extrapolate k-point mesh size for periodic GW calculations (#2229) | ||
| ec9b4a4 (-1251) | OK | Performance test took 45 minutes. | abussy | Fix threshold |
| 840caac (-1252) | abussy | XAS_TDP| Allow the dumping of an excited state AMEW into a restart file | ||
| 4a74572 (-1253) | abussy | RPA| limit time spent for low-scaling regtests | ||
| 6e29d70 (-1254) | OK | Performance test took 48 minutes. | Matthias Krack | Fix build with shared libs |
| 277760f (-1255) | OK | Performance test took 47 minutes. | Matthias Krack | Add periodicity cell printout |
| 2de0518 (-1256) | OK | Performance test took 48 minutes. | Matthias Krack | Update arch files (COSMA 2.6.1) |
| 7a80486 (-1257) | Frederick Stein | Bump COSMA to version 2.6.1 (#2217) | ||
| a713c85 (-1258) | OK | Performance test took 46 minutes. | abussy | RI-RPA| Allow for XC correction in ADMM RI-RPA |
| dbdf36f (-1259) | OK | Performance test took 46 minutes. | Frederick Stein | Adjust threshold (#2214) |
| 1f5c341 (-1260) | OK | Performance test took 46 minutes. | Frederick Stein | Fix threshold (#2213) |
| b6e5f42 (-1261) | Frederick Stein | Accelerate new SOS-MP2-gradient regtests (#2212) | ||
| 58535af (-1262) | OK | Performance test took 47 minutes. | Frederick Stein | Fix dashboard (#2210) |
| 35eee55 (-1263) | FAILED | Some benchmark inputs could not be parsed. | Frederick Stein | Implement SOS-MP2 Gradients (#2208) |
| 3150b46 (-1264) | OK | Performance test took 47 minutes. | Juerg Hutter | Adjust regtest (#2206) |
| 04d8384 (-1265) | OK | Performance test took 50 minutes. (cached) | Matthias Krack | Update arch files (COSMA 2.6.0) |
| 00065fb (-1266) | OK | Performance test took 50 minutes. | Juerg Hutter | Optionally switch off ADMM XC correction in TDDFPT kernel (#2205) |
| 83879e1 (-1267) | OK | Performance test took 44 minutes. | Ole Schütt | precommit: Add type annotations to precommit.py |
| 8c9193c (-1268) | Ole Schütt | precommit: Ignore .log files | ||
| 48dc2d0 (-1269) | Frederick Stein | Bump COSMA to version 2.6.0 (#2198) | ||
| 866bbfb (-1270) | OK | Performance test took 46 minutes. | Juerg Hutter | TDDFT/Linear Response : Add GAPW/GAPW_XC and ADMM/GAPW options (#2200) |
| c2e3623 (-1271) | abussy | Adapt regtest threshold | ||
| 5bb27df (-1272) | OK | Performance test took 45 minutes. | Ole Schütt | Restore version number for development branch |
| 30cb227 (-1273) | abussy | RI_HFX| fix RI_FLAVOR test with smearing | ||
| bc645f8 (-1274) | abussy | Refactoring of the ADMM environment | ||
| b9f877a (-1275) | OK | Performance test took 45 minutes. | abussy | Stop the user from using non-implemented TDDFT kernels |
| 278eed1 (-1276) | OK | Performance test took 44 minutes. | Juerg Hutter | def2 based MOLOPT all electron/small core pp basis sets for PBE (#2193) |
| 0eed7cc (-1277) | OK | Performance test took 45 minutes. | abussy | better copies |
| 8ed2d75 (-1278) | OK | Performance test took 44 minutes. (cached) | Ole Schütt | Manual: Add 2022.1 release |
| efaae6c (-1279) | OK | Performance test took 44 minutes. (cached) | Matthias Krack | Update arch files |
| 2caeb6f (-1280) | OK | Performance test took 44 minutes. | Ole Schütt | DBM: Fix array bounds of per_thread_counters |
| ba9089a (-1281) | Frederick Stein | Fix 2nd order GAPW properties (#2189) | ||
| f1821e6 (-1282) | OK | Performance test took 45 minutes. | Ole Schütt | Remove version number from development branch |
| 20fe009 (-1283) | OK | Performance test took 49 minutes. | abussy | Optionally print peak memory usage after each MD/Opt step |
| df9cb2e (-1284) | OK | Performance test took 45 minutes. | Alfio Lazzaro | Update DBCSR to v2.3.0 |
| f72f471 (-1285) | OK | Performance test took 44 minutes. | Matthias Krack | Add QS/regtest-gapw_xc to keepalive blacklist |
| ef048ce (-1286) | Matthias Krack | Add requirement libint for regtest-tddfpt | ||
| 35df5c5 (-1287) | Juerg Hutter | Add missing electron count to I-q26 and At-q26 potentials (#2182) | ||
| f515968 (-1288) | OK | Performance test took 45 minutes. | Juerg Hutter | GAPW/GAPW_XC regtest margin and code conventions (#2181) |
| 30093aa (-1289) | OK | Performance test took 44 minutes. | Ole Schütt | DBM: Speedup GPU kernel for tall and skinny blocks |
| b1c14e6 (-1290) | OK | Performance test took 43 minutes. | Juerg Hutter | GAPW/GPAW_XC (#2178) |
| cc2b7bf (-1291) | OK | Performance test took 46 minutes. | Matthias Krack | Remove obsolete auxiliary math routines |
| 8cd0e9d (-1292) | Matthias Krack | Check vector length | ||
| 8e1146a (-1293) | Matthias Krack | Initialize energy components | ||
| fb5b8f2 (-1294) | OK | Performance test took 47 minutes. | Matthias Krack | Print input selection for PERIODIC_EFIELD in output |
| 32ccd55 (-1295) | OK | Performance test took 43 minutes. | Ole Schütt | Fix name collision due to dbm_tests |
| 80ba986 (-1296) | Ole Schuett | DBM: Call MPI_Dims_create in dbm_miniapp | ||
| b8ba7d1 (-1297) | Ole Schuett | DBM: Fix missing hashtable fields in dbm_copy | ||
| 220241f (-1298) | Ole Schütt | DBM: Add LIBTEST for dbm_multiply | ||
| db61127 (-1299) | OK | Performance test took 45 minutes. | Matthias Krack | Update arch files |
| 0d952f3 (-1300) | Matthias Krack | libvori 220607 -> 220621 | ||
| 4346551 (-1301) | OK | Performance test took 45 minutes. | Martin Brehm | Voronoi Update |
| 2a94081 (-1302) | OK | Performance test took 44 minutes. | 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 | Performance test took 44 minutes. | Ole Schütt | DBM: Make CUDA kernel slightly less naive |
| 3b3e914 (-1306) | Ole Schütt | DBM: Fix printf of int64_t | ||
| 9e83e04 (-1307) | OK | Performance test took 45 minutes. | 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 | Performance test took 44 minutes. (cached) | Matthias Krack | Update arch file |
| da6a0b7 (-1313) | OK | Performance test took 44 minutes. | abussy | RPA| low-scaling: change in batching strategy |
| 7794d63 (-1314) | OK | Performance test took 46 minutes. | Sergey Chulkov | Fix missing MPI collectives in k-points DOS routine. Add NDIGITS keyword to control DOS precision |
| 2b8d33e (-1315) | Alfio Lazzaro | Protect again empty blocks | ||
| 0ec9408 (-1316) | OK | Performance test took 43 minutes. | Alfio Lazzaro | Update DBCSR |
| 67345dd (-1317) | Alfio Lazzaro | Pretty | ||
| c44b370 (-1318) | Alfio Lazzaro | Use dgemm instead of intrinsics | ||
| 316fbd5 (-1319) | Alfio Lazzaro | Remove Experimental HIP | ||
| 063141d (-1320) | Matthias Krack | libvori 210412 -> 220607 | ||
| afe23c7 (-1321) | Harald Forbert | fix memory leak in new localization | ||
| 2b3941e (-1322) | OK | Performance test took 45 minutes. | Holly Judge | Add get_cell and get_qmmm_cell to libcp2k |
| 6c59600 (-1323) | Ole Schütt | Speedup NEWTON-X regtests | ||
| 2a93ef0 (-1324) | Harald Forbert | fix conventions | ||
| 9b7da12 (-1325) | OK | Performance test took 43 minutes. | abussy | RPA| small i/o changes |
| 8f7e570 (-1326) | Matthias Krack | Preserve suppression of keepalive mode after split of test directories | ||
| 278fffb (-1327) | hforbert | Locpowf (#2154) | ||
| aaa3bad (-1328) | Matthias Krack | Adjust format for aligned printout | ||
| 835e49a (-1329) | Frederick Stein | Add accidentally fully removed test directory (#2152) | ||
| 103e470 (-1330) | Matthias Krack | Define missing keyword (#2150) | ||
| c95bc90 (-1331) | Ole Schütt | Shell: Extend input buffer to 1024 characters | ||
| 745c77d (-1332) | Hans Pabst | ocl: removed installation warning about OpenCL backend (#2148) | ||
| 9bef181 (-1333) | OK | Performance test took 45 minutes. | Frederick Stein | Split test directory (#2147) |
| c0d14fd (-1334) | Frederick Stein | WFC: Some refactorings (#2143) | ||
| 0246766 (-1335) | OK | Performance test took 43 minutes. | Jan Wilhelm | 4-center Hartree-Fock and ADMM for exchange self-energy in GW+kpoints |
| a1b2a5c (-1336) | Anna Hehn | Printout for INITCOND for NEWTONX | ||
| bcc0575 (-1337) | OK | Performance test took 49 minutes. (cached) | Ole Schuett | Docker: Fix Error message on i-pi test |
| cde3636 (-1338) | Ole Schuett | Docker: Fix revision on coverage test | ||
| 0893e75 (-1339) | OK | Performance test took 49 minutes. | abussy | RPA| Low-scaling gradients |
| dfd5341 (-1340) | OK | Performance test took 45 minutes. | Frederick Stein | MP2: Add more solvers (#2142) |
| cea7bbc (-1341) | OK | Performance test took 50 minutes. | Matthias Krack | Use optional argument only if present |
| f72b3b9 (-1342) | Matthias Krack | Replace CPASSERT by CPABORT | ||
| 96161d2 (-1343) | Matthias Krack | Fix garbage print | ||
| 1b05dea (-1344) | Alfio Lazzaro | Remove RMA tests | ||
| 54a8466 (-1345) | Alfio Lazzaro | Enable RMA tests for any number of ranks (#2129) | ||
| e1ebf74 (-1346) | OK | Performance test took 42 minutes. | Pibemanden | Added Mulliken and Hirshfeld charges to the results framework |
| 433c71f (-1347) | Frederick Stein | MP2: Improve communication and memory management (#2137) | ||
| 45b7174 (-1348) | OK | Performance test took 44 minutes. | Jan Wilhelm | only sum over neighbor cells if periodic boundary conditions are (#2136) |
| c5bc1da (-1349) | OK | Performance test took 44 minutes. | Ole Schütt | DBT: Fix array bounds in dbt_reshape |
| 9cdd11d (-1350) | OK | Performance test took 45 minutes. | Ole Schütt | DBT: Rewrite dbt_reshape for OpenMP |
| 3c62357 (-1351) | Ole Schütt | Fix OpenMP of dbt_reserve_blocks calls | ||
| cf49497 (-1352) | Ole Schütt | Docker: Touch up caching | ||
| 403de91 (-1353) | Ole Schütt | Toolchain: Ignore Intel compiler warning #279 | ||
| fedce27 (-1354) | OK | Performance test took 46 minutes. | Ole Schütt | Add OpenMP to most of the tensor code |
| 88f495e (-1355) | Ole Schuett | Replace clock_gettime() with omp_get_wtime() | ||
| 3d29584 (-1356) | OK | Performance test took 48 minutes. | Matthias Krack | Add serial arch file for Darwin arm64 (Apple M1) |
| 2b4c62a (-1357) | OK | Performance test took 47 minutes. | Matthias Krack | LIBXC 5.2.2 -> 5.2.3 |
| 9c6eb67 (-1358) | OK | Performance test took 47 minutes. | Ole Schütt | Docker: Fix PostgreSQL install for AiiDA test |
| 9ec910f (-1359) | Ole Schütt | Docker: Switch Gromacs branch master -> main | ||
| 12340c4 (-1360) | Ole Schütt | Toolchain: Use append_path with MPICH for compatibility with Shifter | ||
| 699554e (-1361) | OK | Performance test took 47 minutes. | chrisahart | CDFT: Fix uninitialized variables dr_pw and origin |
| 4bf0fc6 (-1362) | Matthias Krack | Do not generate arch files if requested | ||
| a35688f (-1363) | Matthias Krack | Adaptations for Darwin | ||
| e368cf3 (-1364) | Juerg Hutter | OPTBAS: use cimpatible fm_struct (#2115) | ||
| d19b00a (-1365) | OK | Performance test took 47 minutes. | chrisahart | CDFT forces based on Hirshfeld partitioning of the electron density (#2111) |
| 6fcab5a (-1366) | OK | Performance test took 46 minutes. (cached) | Matthias Krack | Update arch files |
| 5e7252e (-1367) | OK | Performance test took 46 minutes. | Ole Schütt | Docker: Set unlimited stack size only for Intel compiler |
| 8879fa2 (-1368) | Ole Schütt | Fix conventions | ||
| 406ed2e (-1369) | Ole Schütt | Docker: Fix libmpi check | ||
| 4db2fe8 (-1370) | Ole Schütt | Adjust tolerance of H2O_pao_exp_cluster_MD.inp | ||
| c9ac585 (-1371) | OK | Performance test took 47 minutes. | Matthias Krack | SpFFT 1.0.5 -> 1.0.6 |
| b4c08d0 (-1372) | Matthias Krack | SpLA 1.5.3 -> 1.5.4 | ||
| bcfc1c8 (-1373) | OK | Performance test took 49 minutes. | Ole Schütt | Docker: Add script for building Docker Hub images |
| 7cc9bee (-1374) | Ole Schütt | Toolchain: Link MPI dynamically | ||
| 895ec07 (-1375) | Ole Schütt | precommit: Upgrade to Ubuntu 22.04 | ||
| fd9656a (-1376) | Ole Schütt | Docker: Upgrade to Ubuntu 22.04 | ||
| 2f521c8 (-1377) | Matthias Krack | Adjust tolerances | ||
| 5c7db59 (-1378) | Matthias Krack | GCC 11.2 -> 12.1 | ||
| 13fcfd8 (-1379) | OK | Performance test took 52 minutes. | Juerg Hutter | Optbas bug fix (#2105) |
| cdf7183 (-1380) | OK | Performance test took 52 minutes. | 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 | Performance test took 49 minutes. | Juerg Hutter | OptBas fix work matrix blacs context (#2102) |
| c9160ba (-1384) | OK | Performance test took 49 minutes. | abussy | Laplace MP2| Small bug fix with stress tensor + refactoring |
| 4eb5f9a (-1385) | OK | Performance test took 50 minutes. | Matthias Krack | Adjust tolerance |
| 493e0c1 (-1386) | OK | Performance test took 48 minutes. | Taillefumier Mathieu | MP2: Release SPLA memory and always use generic integrate/collocate for distributed grids |
| 532c618 (-1387) | OK | Performance test took 49 minutes. | Ole Schütt | Docker: Re-enable keepalive mode for GPU regtest |
| cbe38c2 (-1388) | Alfio Lazzaro | Update DBCSR to v2.3.0-rc1 | ||
| 701e9bc (-1389) | OK | Performance test took 48 minutes. | Frederick Stein | Fix passed bounds (#2094) |
| 4e8ae07 (-1390) | OK | Performance test took 49 minutes. | Juerg Hutter | Remove unused code in xTB response force (#2092) |
| f369a0f (-1391) | OK | Performance test took 49 minutes. | Matthias Krack | Add unit option |
| f709b9e (-1392) | Matthias Krack | Update description | ||
| d806034 (-1393) | OK | Performance test took 48 minutes. | Frederick Stein | Fix MP2 gradients with different block sizes (#2089) |
| 2d15f91 (-1394) | OK | Performance test took 49 minutes. | Frederick Stein | Cleanup offload_gemm (#2086) |
| 2fc723e (-1395) | Ole Schütt | Fix conventions | ||
| 57db85b (-1396) | Ole Schütt | Fix HIP on CUDA build | ||
| 9eaad38 (-1397) | OK | Performance test took 48 minutes. | Ole Schütt | Docker: Use system gcc except for test_openmpi-psmp |
| 2d8b2ec (-1398) | FAILED | Running RI-MP2_ammonia.inp failed. | Matthias Krack | Remove arch file |
| 2a62c94 (-1399) | Ole Schütt | Docker: Add workaround for HIP installer | ||
| a166711 (-1400) | Ole Schütt | Toolchain: Fix caching in install_elpa.sh | ||
| 452edd3 (-1401) | Ole Schütt | PW: Fix filename of gpu kernels | ||
| 6872f7d (-1402) | Ole Schütt | Build CUDA and HIP with -Wall -Wextra -Werror | ||
| 04bdf03 (-1403) | OK | Performance test took 49 minutes. | zc62 | Correct the description of `whittaker_c0a` (#2078) |
| 7c0d5bc (-1404) | OK | Performance test took 53 minutes. | abussy | SOS-MP2| Small bug fix + performance opt |
| 85288d7 (-1405) | OK | Performance test took 53 minutes. | Hans Pabst | Updated section about OpenCL Devices (#2075) |
| f37954c (-1406) | OK | Performance test took 50 minutes. | Jan Wilhelm | k-points for the GW self-energy (#2073) |
| f7c1f9c (-1407) | OK | Performance test took 52 minutes. | Hans Pabst | Generate ARCH-files with OpenCL enabled (#2065) |
| 7d56303 (-1408) | OK | Performance test took 48 minutes. | abussy | TDDFPT| fix HFX energy and forces |
| a7bcd4e (-1409) | OK | Performance test took 48 minutes. | Juerg Hutter | Basis optimization refactoring (#2071) |
| 6f2c231 (-1410) | OK | Performance test took 49 minutes. | Matthias Krack | Update arch files: PLUMED 2.7.2 -> 2.8.0 |
| c97a8d2 (-1411) | Ole Schütt | Toolchain: Upgrade to Plumed 2.8.0 | ||
| b5e7ecb (-1412) | Ole Schütt | Stabilize Fist/regtest-plumed2/water.inp | ||
| e97efa5 (-1413) | OK | Performance test took 49 minutes. | Juerg Hutter | Refactoring of basis set optimization code (#2068) |
| 42d4634 (-1414) | Hans Pabst | c11 vs gnu11 drops certain definitions (CLOCK_REALTIME) and function prototypes (#2066) | ||
| a1dac8c (-1415) | Ole Schütt | Docker: Enable test_cp2k_dcd.py in ASE | ||
| b91a412 (-1416) | Hans Pabst | Related to #2055: omit include path which can cause wrong MPI.mod with GNU Fortran (#2064) | ||
| cc2ee1b (-1417) | OK | Performance test took 49 minutes. | abussy | Fix MP2 io |
| 1cf8ef6 (-1418) | OK | Performance test took 49 minutes. | Hans Pabst | toolchain: support Intel MPI with GNU Compiler Collection (#2055) |
| baec815 (-1419) | OK | Performance test took 49 minutes. | Hans Pabst | Fixed directory path (#2052) |
| 62bb9b2 (-1420) | OK | Performance test took 49 minutes. | Matthias Krack | Select legacy device |
| 44630b5 (-1421) | Matthias Krack | Toolchain: MPICH 3.3.2 -> 3.4.3 | ||
| 9d664f5 (-1422) | OK | Performance test took 56 minutes. | 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 | Performance test took 49 minutes. | Frederick Stein | Fix threshold (#2042) |
| a8f3eab (-1428) | OK | Performance test took 58 minutes. | abussy | RI_HFX| correct small bug in batched contraction |
| 932cbd0 (-1429) | Frederick Stein | Fix coding conventions (#2040) | ||
| 719a107 (-1430) | Ole Schütt | Dashboard: Add test for generic toolchain | ||
| 8e162c4 (-1431) | Ole Schütt | Docker: Add generic test and prod files | ||
| 8579f4e (-1432) | Frederick Stein | Remove unnecessary MARK_USED macros (#2038) | ||
| c73f66f (-1433) | OK | Performance test took 56 minutes. | Frederick Stein | Add stress tensor terms with 2nd order Laplace functionals (#2037) |
| 721f5f9 (-1434) | abussy | Implementation of low-scaling SOS-Laplace MP2 forces | ||
| 02040bf (-1435) | Frederick Stein | Fix thresholds (#2036) | ||
| d14dce1 (-1436) | OK | Performance test took 57 minutes. | Hans Pabst | DBM: improved miniapp makefile (#2035) |
| d38e67f (-1437) | Hans Pabst | Prettify (#2034) | ||
| 1336b54 (-1438) | OK | Performance test took 56 minutes. | Matthias Krack | Fix work array size |
| 94f77d7 (-1439) | Ole Schütt | Offload: Move includes to fix __OFFLOAD | ||
| ab3d7a3 (-1440) | Frederick Stein | Add wb97x2 (Anna Hehn) (#2030) | ||
| c1a0131 (-1441) | Alfio Lazzaro | Update DBCSR v2.3.0-rc0 (#2011) | ||
| 956b57e (-1442) | OK | Performance test took 59 minutes. | Ole Schütt | ARCH: Migrate CRAY-XC50-gnu.psmp to -D__OFFLOAD_CUDA |
| 0384af6 (-1443) | Ole Schütt | Migrate to centralized __OFFLOAD_CUDA/HIP flags | ||
| f81289a (-1444) | dependabot[bot] | Bump minimist from 1.2.5 to 1.2.6 in /tools/precommit | ||
| bfa5be9 (-1445) | Matthias Krack | Do not use PW_CUDA | ||
| 479c46c (-1446) | OK | Performance test took 60 minutes. | Ole Schütt | Toolchain: Stop linking libgslcblas |
| ddacd51 (-1447) | Matthias Krack | Drop libgslcblas | ||
| 32b7924 (-1448) | Matthias Krack | Update link order (#1826) | ||
| ae9f668 (-1449) | OK | Performance test took 62 minutes. | Matthias Krack | OpenBLAS 0.3.19 -> 0.3.20 |
| 9f6ed41 (-1450) | OK | Performance test took 59 minutes. | Harald Forbert | fix intent in dgemm offloading |
| 9901c36 (-1451) | OK | Performance test took 61 minutes. | abussy | RI_HFX| fix stress tensor bug |
| 349cba1 (-1452) | OK | Performance test took 65 minutes. | Hans Pabst | Offload: account for OpenCL (#2016) |
| 2efd1c6 (-1453) | Ole Schütt | grid: Make GPU backend also available for HIP | ||
| a8ecf2a (-1454) | Ole Schütt | grid: Migrate GPU backend to offload_runtime.h | ||
| bd97964 (-1455) | OK | Performance test took 66 minutes. | Ole Schütt | Makefile: Use .cu extension also for HIP kernels |
| dc175cd (-1456) | Ole Schütt | Dashboard: Fix host of hip-rocm-build test | ||
| ea5bbbc (-1457) | Ole Schütt | Dashboard: Add HIP ROCm build test | ||
| 4cf822d (-1458) | Ole Schütt | Docker: Add build test for HIP-ROCm | ||
| 3280015 (-1459) | OK | Performance test took 61 minutes. | Hans Pabst | dbcsr-acc: allow unknown gpu (#2012) |
| 86ecd84 (-1460) | Hans Pabst | dbcsr-acc: revised build_dbcsr (#2010) | ||
| 75771c7 (-1461) | OK | Performance test took 64 minutes. | Juerg Hutter | CP2K_FLAGS output regularized (#2009) |
| 0ecbbe5 (-1462) | OK | Performance test took 68 minutes. | Ole Schütt | DBM: Fix resizing logic for device buffers |
| 820d80c (-1463) | OK | Performance test took 63 minutes. | abussy | RI_HFX| much better sparsity management in RHO flavor forces |
| 8eb97d5 (-1464) | Hans Pabst | dbm: minor correction related to miniapp (#2004) | ||
| 0178be2 (-1465) | Frederick Stein | Refactor xc package (#2003) | ||
| 074125a (-1466) | OK | Performance test took 61 minutes. | Matthias Krack | Update arch file (use cuda) |
| 003e52f (-1467) | Ole Schütt | PW: Avoid confusing make with empty pw_gpu module | ||
| ff401dc (-1468) | Ole Schütt | Motion: Simplify NPT_IA ensemble | ||
| a564af0 (-1469) | Clabaut Paul | Motion: Barostat npt for frozen atoms in absolute coordinate | ||
| b084517 (-1470) | OK | Performance test took 57 minutes. | Ole Schütt | DBM: Fix CUDA performance regression |
| 8525f18 (-1471) | Mert-csrg | Update input_cp2k_qmmm.F | ||
| a400cd2 (-1472) | OK | Performance test took 57 minutes. | 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 | Performance test took 58 minutes. | Ole Schütt | Toolchain: Disable DBCSR_ACC for HIP/ROCm |
| 66eea6d (-1478) | Ole Schütt | Fix HIP/ROCm compilation some more | ||
| e563fa0 (-1479) | Taillefumier Mathieu | compilation fixes (#1987) | ||
| cc8ca8c (-1480) | OK | Performance test took 63 minutes. | Ole Schütt | Docker: Postpone hip/rocm regtests until container execution |
| 391b09e (-1481) | Ole Schütt | Docker: Remove libvori from i386 test | ||
| 74473a6 (-1482) | Ole Schütt | Docker: User build context for precommit test | ||
| e861a83 (-1483) | Ole Schütt | Docker: Move install dir to /opt/cp2k | ||
| 3c36206 (-1484) | Matthias Krack | Recover LIBS lines | ||
| 2a6a959 (-1485) | Juerg Hutter | TDDFT: enable state following using transition charge finger print (#1991) | ||
| 03d3595 (-1486) | Matthias Krack | Fix link order | ||
| df37791 (-1487) | Matthias Krack | Update arch files for regression testing | ||
| 9977bfd (-1488) | OK | Performance test took 61 minutes. | Ole Schütt | Offload: Add offload_fft.h and migrate pw/gpu |
| 9e2127c (-1489) | Ole Schütt | Offload: Simplify offload_operations.h | ||
| 4444c6a (-1490) | Ole Schütt | Makefile: Extend file naming convention to include HIP | ||
| f45c38a (-1491) | OK | Performance test took 60 minutes. | Hans Pabst | DBCSR: generate dependency depending on GPUVER (#1986) |
| 76175a8 (-1492) | OK | Performance test took 61 minutes. | Ole Schütt | DBM: Implement retain_sparsity for dbm_multiply |
| 95ff93a (-1493) | OK | Performance test took 58 minutes. | 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 | Performance test took 61 minutes. | Frederick Stein | Fix dashboard (#1980) |
| 710c922 (-1496) | OK | Performance test took 62 minutes. | Ole Schütt | benchmarks: Enable ELPA for RI-MP2_ammonia.inp |
| 9212315 (-1497) | OK | Performance test took 65 minutes. | Juerg Hutter | Fix TDDFPT dipole form input (#1977) |
| 98ecb99 (-1498) | Frederick Stein | Adjust tolerances | ||
| 2e336d1 (-1499) | Frederick Stein | Accelerate regtests | ||
| 059c785 (-1500) | Frederick Stein | Fix Memory leaks in psmp | ||
| 5d1aa75 (-1501) | Frederick Stein | Fix new regtests for psmp | ||
| b126326 (-1502) | Frederick Stein | Enable 1st order stress tensors and 2nd order forces with Laplace-dependent functionals | ||
| 2823e7c (-1503) | Frederick Stein | Simplify the code | ||
| 839adb6 (-1504) | Frederick Stein | Add tau-dependent 2nd derivatives | ||
| 5d3faee (-1505) | Frederick Stein | Use Fypp to create code for 2nd derivatives XC automatically | ||
| fdd6874 (-1506) | OK | Performance test took 66 minutes. | Ole Schütt | Dashboard: Revive generate_regtest_survey.py |
| 18911e0 (-1507) | Frederick Stein | Fix preprocessor macros (#1976) | ||
| 96926d9 (-1508) | Juerg Hutter | TDDFPT transition dipole calculation: (#1975) | ||
| e3747cb (-1509) | OK | Performance test took 63 minutes. | Frederick Stein | Add LibXC equivalents to ADMM exchange potentials (#1972) |
| 3ae2ef7 (-1510) | OK | Performance test took 64 minutes. | Ole Schütt | benchmarks: Tune RI-MP2_ammonia.inp to emphasis dgemms |
| 8301c52 (-1511) | OK | Performance test took 57 minutes. | Matthias Krack | Facilitate build of a (generic) statically linked CP2k binary |
| 2e63670 (-1512) | OK | Performance test took 56 minutes. | Juerg Hutter | MOLOPT Basis for Au q19, fix Pt q18 (#1969) |
| 22356be (-1513) | Matthias Krack | Rename arch file and make it sourceable | ||
| 887bb64 (-1514) | Matthias Krack | Rename arch file and make it sourceable | ||
| f01ae06 (-1515) | Matthias Krack | Remove outdated arch file | ||
| b4b7b1d (-1516) | OK | Performance test took 56 minutes. | 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 | Performance test took 53 minutes. | Ole Schütt | regtesting: Print test values again to restore survey |
| d1d1b08 (-1520) | OK | Performance test took 56 minutes. | Ole Schütt | Link to docker from top level readme and INSTALL.md |
| 0090174 (-1521) | OK | Performance test took 54 minutes. | Ole Schütt | Docker: Add README and small tweaks |
| e385615 (-1522) | Matthias Krack | Update arch files | ||
| 38cbf0e (-1523) | FAILED | Running H2O-64.inp failed. (cached) | Matthias Krack | Update ELPA version in CRAY arch file |
| 52a7d92 (-1524) | Ole Schütt | Docker: Add production images | ||
| f276815 (-1525) | Ole Schütt | Docker: User build context for all images | ||
| 75fc08f (-1526) | Ole Schütt | Toolchain: Upgrade to ELPA 2021.11.002 | ||
| d40d240 (-1527) | OK | Performance test took 57 minutes. | hforbert | add CMD to PINT from richard beckman (#1957) |
| f2b1148 (-1528) | marcella | Added option in TP-XAS: write a full restart file from the XAS-SCF (#1958) | ||
| afe1d75 (-1529) | OK | Performance test took 55 minutes. | Frederick Stein | Make calculation of total density in calculate_rho_elec optional (#1955) |
| 8fcb233 (-1530) | OK | Performance test took 54 minutes. | Matthias Krack | Update dashboard |
| d0d3b43 (-1531) | Matthias Krack | Update CRAY-XC50 arch file after Piz Daint maintenance | ||
| dc0cc33 (-1532) | OK | Performance test took 54 minutes. | Matthias Krack | Update dashboard |
| c4c10da (-1533) | Matthias Krack | Update CRAY-XC40 arch file after Piz Daint maintenance | ||
| 2052087 (-1534) | OK | Performance test took 55 minutes. | Ole Schütt | grid: Avoid name collision of C-bound procedures |
| 903cfe9 (-1535) | OK | Performance test took 53 minutes. | Juerg Hutter | Set defaults method dependent for sTDA MN exponents (#1946) |
| 2f1076a (-1536) | OK | Performance test took 56 minutes. | 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 | Performance test took 56 minutes. | Juerg Hutter | Remove KERNEL FLEX option (#1939) |
| 73726b2 (-1540) | Juerg Hutter | Change units for IR intensities in MODE_SELECTIVE calculations (#1938) | ||
| 6e81554 (-1541) | OK | Performance test took 53 minutes. | Ole Schütt | Adjust threshold of H2O-gapw-all_localize_crazy_noortho.inp |
| ef0058a (-1542) | Frederick Stein | Fix dgemm counters in MP2 (#1934) | ||
| a177d9e (-1543) | Matthias Krack | No keepalive mode for tests using libvori | ||
| 6f4da46 (-1544) | OK | Performance test took 54 minutes. | Ole Schütt | Shell: Bump version to signify changed LIBXC section |
| 7d5a36e (-1545) | Alfio Lazzaro | Fix Flops rate for output and enable output flush (#1931) | ||
| e974820 (-1546) | Ole Schuett | precommit: Add simple Makefile formatter | ||
| 5c1a921 (-1547) | OK | Performance test took 58 minutes. | Ole Schütt | Docker: Fix convention test |
| 4013113 (-1548) | Ole Schütt | Remove old Dockerfiles | ||
| 614d78c (-1549) | Matthias Krack | Update to LIBXC 5.2.2 | ||
| 85e7b7d (-1550) | OK | Performance test took 52 minutes. | Eisuke Kawashima | Python: PEP8 fixes (#1926) |
| 2e46d64 (-1551) | Ole Schütt | Docker: Generate dockerfiles for remaining CI tests | ||
| b639cfd (-1552) | OK | Performance test took 52 minutes. | Frederick Stein | Bump LibXC to version 5.2.2 (#1924) |
| 1e1c6d4 (-1553) | Frederick Stein | Fix unused variable (#1923) | ||
| 38b4e3b (-1554) | FAILED | Compilation failed. | Frederick Stein | Remove deprecated sections LIBXC and KE_LIBXC (#1921) |
| f0d6ce0 (-1555) | Ole Schütt | Docker: Fix arch of CUDA and HIP tests | ||
| 7ca881c (-1556) | OK | Performance test took 54 minutes. | Juerg Hutter | GAPW Voronoi integration (#1919) |
| 56719ef (-1557) | Alfio Lazzaro | Remove deprecated HIP functions (#1918) | ||
| 13e1999 (-1558) | OK | Performance test took 53 minutes. | Ole Schütt | Docker: Generate dockerfiles for testing CUDA and HIP |
| ff874fc (-1559) | Juerg Hutter | Several small updates (#1916) | ||
| 2efb191 (-1560) | OK | Performance test took 55 minutes. | Ole Schütt | Docker: Towards generated Dockerfiles |
| 0076270 (-1561) | Ole Schütt | Toolchain: Fix install_cmake.sh for unsupported architectures | ||
| 3325af6 (-1562) | Ole Schütt | DBT: Workaround CCE error | ||
| 21c490e (-1563) | OK | Performance test took 52 minutes. | Dr. Mathieu Taillefumier | Fix for fft performance regression |
| 2124558 (-1564) | OK | Performance test took 53 minutes. | Dr. Mathieu Taillefumier | openmp compilation fix |
| 19aad5a (-1565) | Eisuke Kawashima | Fix various shellcheck warnings | ||
| 8f2b88f (-1566) | Eisuke Kawashima | Update Fugaku arch file and remove K | ||
| 42ca893 (-1567) | abussy | RI_HFX| Simplification/optimization of trace for force evaluations | ||
| 4308454 (-1568) | OK | Performance test took 55 minutes. | 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 | Performance test took 60 minutes. | Alfio Lazzaro | Protect against when GPU compilation is requested, but no PW (#1905) |
| 1ff4b5a (-1574) | Frederick Stein | Bump LibXC to version 5.2.0 (#1899) | ||
| 7c4b398 (-1575) | OK | Performance test took 54 minutes. | Matthias Krack | Update dashboard |
| cf06797 (-1576) | Matthias Krack | Update GNU and Intel arch files | ||
| f309fd5 (-1577) | Matthias Krack | Use POSIX compliant syntax | ||
| 22173ba (-1578) | Hans Pabst | Issue #1889: revised PR #1879 (#1898) | ||
| 17efb48 (-1579) | OK | Performance test took 54 minutes. | Eisuke Kawashima | Fix INTENT of calc_energy_func_der |
| d199860 (-1580) | Matthias Krack | Add arch file for GNU aarch64 (arm64) | ||
| afcbbb4 (-1581) | OK | Performance test took 57 minutes. | 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 | Performance test took 60 minutes. | 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 | Performance test took 58 minutes. | Matthias Krack | Retire ARMv7l regression tester |
| 5f1ba90 (-1588) | Matthias Krack | Update dashboard | ||
| 2ce3ac7 (-1589) | OK | Performance test took 54 minutes. | Dr. Mathieu Taillefumier | New version of sirius |
| 986a993 (-1590) | OK | Performance test took 61 minutes. | Matthias Krack | Add Intel regtester 22.1 |
| 2fca5a0 (-1591) | Matthias Krack | Retire Intel 21.3 regression tester | ||
| d37ae6e (-1592) | Dr. Mathieu Taillefumier | Fix compilation issue on summit | ||
| 166e202 (-1593) | Matthias Krack | Enable only one MPI implementation | ||
| 047e788 (-1594) | Matthias Krack | Update leak suppressions and init file | ||
| 48a928c (-1595) | OK | Performance test took 63 minutes. | Matthias Krack | Revise Intel arch file |
| 8b82b5b (-1596) | Matthias Krack | Revise GNU arch file | ||
| 9e61525 (-1597) | Hans Pabst | Preparation for LIBXSMM 2.0 (#1879) | ||
| 6eac975 (-1598) | OK | Performance test took 53 minutes. | Matthias Krack | Check for Slurm installation (OpenMPI) |
| 5aca6d4 (-1599) | Matthias Krack | Configure OpenMPI --with-pmi flag | ||
| 3a0bea3 (-1600) | Ole Schütt | DBM: Workaround CCE error | ||
| 17d88d9 (-1601) | Ole Schütt | Dashboard: Drop GCC 5 | ||
| f155f9c (-1602) | Hans Pabst | dbm: renamed dgemm to dbm_dgemm avoiding symbol/name clashes (#1876) | ||
| 904a6b0 (-1603) | Matthias Krack | Fix file name | ||
| 03b33c7 (-1604) | Matthias Krack | Enable --install-all with Intel compiler | ||
| b2a05d9 (-1605) | Matthias Krack | Resolve compiler conflicts and write info | ||
| d50a4df (-1606) | Matthias Krack | Exclude intel/intelmpi packages from install-all | ||
| 2fe1cf6 (-1607) | Matthias Krack | Assign defaults based on MPI type | ||
| 7a52abb (-1608) | Matthias Krack | Use system as default for Intel compiler, MPI, MKL | ||
| c43749b (-1609) | Matthias Krack | Toolchain: add more checks for system installation | ||
| 0384090 (-1610) | Matthias Krack | Revise toolchain build for Intel/MKL | ||
| cdda1a3 (-1611) | Ole Schütt | DBM/T: Fix various small issues | ||
| be4ecb1 (-1612) | OK | Performance test took 58 minutes. | Ole Schütt | Migrate from DBCSR tensors to DBT |
| 0410ae8 (-1613) | Ole Schütt | DBT: Add lightweight fork of DBCSR tensor library from Patrick Seewald | ||
| 82a440d (-1614) | Ole Schütt | DBM: Add new Distributed Block-sparse Matrix library | ||
| 48211d0 (-1615) | OK | Performance test took 56 minutes. | Ole Schütt | Toolchain: Build OpenBLAS with NO_AFFINITY=1 |
| e246720 (-1616) | Matthias Krack | Dump log file on non-zero exit | ||
| 835c08e (-1617) | Matthias Krack | Add toolchain flag for log file dump size | ||
| 7a44e7c (-1618) | Matthias Krack | Delete unnecessary workaround | ||
| 56facbb (-1619) | Matthias Krack | Limit dump for large log files | ||
| 6c9a7f6 (-1620) | Matthias Krack | Dump log file on non-zero exit code | ||
| db04b14 (-1621) | OK | Performance test took 58 minutes. | Dr. Mathieu Taillefumier | Use generic api for gpu to hide vendor specific api |
| cbaf0f4 (-1622) | Ole Schütt | regtesting: Add timeouts to shell communication | ||
| e076040 (-1623) | Matthias Krack | Make blank after -j flag optional | ||
| de2e98d (-1624) | OK | Performance test took 57 minutes. | Ole Schütt | Toolchain: Use MPI compiler wrappers also for C and C++ |
| 83d825b (-1625) | Matthias Krack | Add Intel 21.4 regression tester | ||
| cdcb279 (-1626) | OK | Performance test took 58 minutes. | Anna Hehn | Adjusting TDDFT gradient to account for shift of virtual MO space |
| f27ae55 (-1627) | Matthias Krack | Recover unintendedly changed file | ||
| bf46389 (-1628) | Matthias Krack | Disable OpenMP only for Cray | ||
| 6fa5bfa (-1629) | Matthias Krack | Update Cray arch files | ||
| 8d1cb85 (-1630) | Matthias Krack | Disable OpenMP for ELPA | ||
| 5da5e8e (-1631) | OK | Performance test took 55 minutes. | Matthias Krack | Enable toolchain build for a generic target |
| 85d1ece (-1632) | Ole Schütt | Adjust tolerance of QS/regtest-ec-force/N2_t06.inp | ||
| 7f8de52 (-1633) | Matthias Krack | Add arch file for serial static ARM64 binary | ||
| 26f8803 (-1634) | OK | Performance test took 54 minutes. | Ole Schütt | HFX: Do not rely on block order of tensor iterator |
| 37ab475 (-1635) | Ole Schütt | update to 2022 | ||
| d240498 (-1636) | OK | Performance test took 56 minutes. | Ole Schuett | Increment CP2K development version number |
| d8d7100 (-1637) | Matthias Krack | Sync CRAY arch files with toolchain | ||
| e2bbac8 (-1638) | OK | Performance test took 54 minutes. | Michael Banck | tools: remove angle brackets from get_revision_number output if .git is absent |
| f7cb039 (-1639) | Ole Schütt | Adjust tolerance of QS/regtest-debug-5/h2o_dip20.inp | ||
| 9102cd4 (-1640) | Matthias Krack | Unset FORTRAN before libxsmm is built | ||
| 8488352 (-1641) | OK | Performance test took 60 minutes. | Matthias Krack | Restrict fix #1840 to Intel |
| f1ef200 (-1642) | Matthias Krack | Add configure flags for ELPA build with MPI/OpenMP on Cray | ||
| ee8c129 (-1643) | Matthias Krack | Keep FFTW_ROOT path from system installation | ||
| 9c64a65 (-1644) | Matthias Krack | Make pretty | ||
| 0e1c7ec (-1645) | Matthias Krack | Update usage description of Intel/MKL arch file | ||
| 76fbf16 (-1646) | Matthias Krack | Set compiler commands for Intel/MKL | ||
| ea7b3f3 (-1647) | OK | Performance test took 57 minutes. | Tiziano Müller | toolchain/sirius: fix CXX_FLAGS override, import patch to fix build issues with CUDA with newer NVHPC packages |
| 885bd66 (-1648) | Tiziano Müller | toolchain: bump cmake version | ||
| 138125e (-1649) | Matthias Krack | Apply fix for toolchain build of libint | ||
| 2993097 (-1650) | OK | Performance test took 60 minutes. | Ole Schütt | Adjust tolerance of H2O-hfx-emd-ngs.inp |
| c6a8d5e (-1651) | Ole Schütt | PME: Fix instability in get_center on i386 | ||
| ebb2aed (-1652) | Tiziano Müller | toolchain: fallback to CUDA_HOME if CUDA_PATH is not defined | ||
| 68f0fc6 (-1653) | Ole Schütt | LRI: Fix uninitialized pointers | ||
| 1e0ec2a (-1654) | Matthias Krack | Update GNU arch file | ||
| 5a4eaee (-1655) | OK | Performance test took 57 minutes. | Ole Schütt | regtesting: Use re.fullmatch for --restrictdir |
| 13da268 (-1656) | Tiziano Müller | toolchain: update OpenBLAS to 0.3.19 | ||
| 99008e9 (-1657) | OK | Performance test took 57 minutes. | Alfio Lazzaro | Mark HIP and OpenCL as experimental |
| 507a1e5 (-1658) | Alfio Lazzaro | Update DBCSR | ||
| a65146a (-1659) | OK | Performance test took 57 minutes. | Hossam Elgabarty | Print the full covariance matrix of the Wannier spreads |
| 1a364cd (-1660) | Hossam Elgabarty | Update to the .wfx (chargemol, Multiwfn... ) interface. | ||
| 7ad4caf (-1661) | OK | Performance test took 55 minutes. | Matthias Krack | Fix segmentation faults (#1822) |
| 994ae73 (-1662) | Matthias Krack | Update arch files | ||
| bf73dd9 (-1663) | OK | Performance test took 56 minutes. | Matthias Krack | Update to latest ELPA release 2021.11.001 |
| c7b5c26 (-1664) | OK | Performance test took 60 minutes. | Ole Schütt | Rename hfx_get_pmax_val.f90 to avoid name clash |
| 5df9b90 (-1665) | Ole Schütt | Rename message_passing.f90 to avoid name clash | ||
| bb3ff93 (-1666) | Ole Schütt | Rename gopt_f77_methods.f90 to avoid name clash | ||
| d26c364 (-1667) | Ole Schütt | Rename semi_empirical_int_debug.f90 to avoid name clash | ||
| 2680de7 (-1668) | Ole Schütt | Inline arnoldi_data_*.f90 | ||
| 0102200 (-1669) | Ole Schütt | Inline dbcsrx/hash_table*.f90 | ||
| 939c733 (-1670) | Ole Schütt | Inline semi_empirical_int_args.f90 | ||
| 2b74801 (-1671) | Ole Schütt | Inline common/sort_m.f90 | ||
| 4987bae (-1672) | Ole Schütt | Remove unused file call_integrate.f90 | ||
| 8d88851 (-1673) | Matthias Krack | Adjust tolerance | ||
| 2ced3ea (-1674) | OK | Performance test took 57 minutes. | Frederick Stein | Add mixed potential to MP2 (#1819) |
| 9347a4e (-1675) | Matthias Krack | Update dashboard | ||
| e26e4f0 (-1676) | OK | Performance test took 59 minutes. | Alfio Lazzaro | Avoid ELPA for small GPU runs in the benchmarks test (MP2/RPA) (#1818) |
| 067e01a (-1677) | OK | Performance test took 56 minutes. | Matthias Krack | Switch to new CRAY-XC50 arch file |
| be688fe (-1678) | Frederick Stein | Fix length of atom string due to LibXC | ||
| 6b413b5 (-1679) | Frederick Stein | Move MP2 printer to WFC section | ||
| 964a920 (-1680) | Frederick Stein | Fix output from MP2 gradients | ||
| 8842aa3 (-1681) | Matthias Krack | Workaround for multiple definition error (ELPA-2021.11.001.rc1) | ||
| 67dc77c (-1682) | OK | Performance test took 59 minutes. | Alfio Lazzaro | Avoid ELPA for small benchmarks (#1811) |
| 08c05a7 (-1683) | Dr. Mathieu Taillefumier | New version of sirius | ||
| 99c4a1c (-1684) | OK | Performance test took 56 minutes. | Matthias Krack | Fix typo |
| c1397ec (-1685) | Matthias Krack | Update arch files | ||
| a79bff2 (-1686) | Matthias Krack | Update arch files | ||
| ae06594 (-1687) | Matthias Krack | Try ELPA 2021.11.001.rc1 | ||
| 0846d78 (-1688) | abussy | RI-HFX| Revert some previous non-scalable changes + small fixes | ||
| 8e37666 (-1689) | annahehn | Local resolution of the identity for excited states (#1801) | ||
| 67d8c60 (-1690) | annahehn | Keyword to enable explicit switching off of sTDA exchange (#1805) | ||
| d1a37b3 (-1691) | OK | Performance test took 61 minutes. | Dr. Mathieu Taillefumier | Fix mpi_grid_dims settings and valgrind warning |
| 8e6715c (-1692) | OK | Performance test took 61 minutes. | Ole Schütt | Docker: Add duration to test_performance.sh |
| b87748f (-1693) | Ole Schütt | benchmarks: Add RI-HFX_H2O-32.inp (Augustin Bussy) | ||
| 7b3f17a (-1694) | Ole Schütt | Toolchain: Update checksum of SIRIUS 7.2.8 tarball | ||
| b997f1c (-1695) | Matthias Krack | Fix typo | ||
| 730363b (-1696) | OK | Performance test works fine. | abussy | RI-HFX| Finer tensor batching, uniform treatment of MEMORY_CUT accross Pmat SCF and forces |
| 93e3453 (-1697) | OK | Performance test works fine. | Ole Schütt | Fix build without libint |
| 9c38bdd (-1698) | Ole Schütt | Toolchain: Fix cuda build with gcc11 | ||
| e17370b (-1699) | Matthias Krack | Update arch file | ||
| 5f63bcb (-1700) | OK | Performance test works fine. | Matthias Krack | Update dashboard |
| 435d968 (-1701) | Anna Hehn | NEWTONX interface - writing CP2K output | ||
| 60ac3bc (-1702) | OK | Performance test works fine. | Matthias Krack | make "pretty" |
| f19bc41 (-1703) | Matthias Krack | Do not use shell mechanism for ec tests | ||
| 7dcc2ba (-1704) | Matthias Krack | Recover test (undo #1786) | ||
| e502b82 (-1705) | Matthias Krack | Fix duplicated line and indent | ||
| faa73d2 (-1706) | OK | Performance test works fine. | Matthias Krack | Update Intel arch file |
| 2e106a6 (-1707) | Matthias Krack | Update Cray arch file and rename it | ||
| ee171cc (-1708) | Matthias Krack | Update GNU arch file (SIRIUS 7.2.8) | ||
| 2c76f4a (-1709) | OK | Performance test works fine. | Frederick Stein | Symmetrize W_mp2 |
| 41b3817 (-1710) | Tiziano Müller | sirius_interface: fix mass, set symbol | ||
| cbcfb96 (-1711) | Tiziano Müller | libint: mark p_work_tmp as UNUSED if building without libint | ||
| 9f7a817 (-1712) | cschran | Handle two scaling commands in the same way as n2p2 | ||
| b5b8227 (-1713) | cschran | Add analytical stress tensor | ||
| e5dc313 (-1714) | cschran | Remove unnecssary FIST and QS dependence for NNP run | ||
| 652d16e (-1715) | cschran | Add sigma scaling | ||
| 0704e03 (-1716) | cschran | Modify bias description | ||
| 5f0312c (-1717) | cschran | Fix units for committee disagreement bias | ||
| 8dc8904 (-1718) | Fabian Belleflamme | EC| Adjust regtest | ||
| 3d88736 (-1719) | Taillefumier Mathieu | New version of SIRIUS (#1784) | ||
| da05a11 (-1720) | OK | Performance test works fine. | Jan Wilhelm | remove unused parameters 'routineN' and 'cone' |
| b4b78c8 (-1721) | Matthias Krack | Remove obsolete Intel arch file | ||
| 2c4e813 (-1722) | Matthias Krack | Update dashboard | ||
| 0214520 (-1723) | Matthias Krack | Make Intel arch file sourceable | ||
| 83b1487 (-1724) | OK | Performance test works fine. | Holly Judge | QM/MM: Improve performance by using standard sum in pw_integral_ab |
| ffa6531 (-1725) | Fabian Belleflamme | EC| Add print section for EC properties | ||
| 1e94a9d (-1726) | Jan Wilhelm | regularized RI for periodic GW; diagonalization and inversion instead of Cholesky decomposition | ||
| 9dfc5c0 (-1727) | OK | Performance test works fine. | Matthias Krack | Include libvdwxc |
| 8d484e4 (-1728) | OK | Performance test works fine. | abussy | RI-HFX| memory management improvements |
| e33bbad (-1729) | OK | Performance test works fine. | Matthias Krack | Switch GNU regtester to new arch file |
| 1834687 (-1730) | Matthias Krack | Update GNU arch file (switch to latest libxsmm) | ||
| d099a73 (-1731) | OK | Performance test works fine. | Matthias Krack | Remove obsolete GNU arch files |
| 369e00f (-1732) | Matthias Krack | Add path to CP2K libraries | ||
| 2bc7fea (-1733) | Matthias Krack | Sync GNU arch file with toolchain | ||
| 126e543 (-1734) | Matthias Krack | Update: elpa 2021.05.001 -> 2021.05.002 | ||
| b65c338 (-1735) | OK | Performance test works fine. | Hans Pabst | LIBXSMM 1.17 (#1769) |
| e92b069 (-1736) | Matthias Krack | Update: SpLA 1.4.0 -> 1.5.2 | ||
| b10502c (-1737) | Matthias Krack | Update: SpFFT 1.0.3 -> 1.0.5 | ||
| b96db59 (-1738) | Matthias Krack | Update: spglib 1.16.0 -> 1.16.2 | ||
| 0929036 (-1739) | Matthias Krack | Update: plumed 2.6.2 -> 2.7.3 | ||
| f081858 (-1740) | Matthias Krack | Update: gsl 2.6 -> 2.7 | ||
| 5a264ed (-1741) | OK | Performance test works fine. | Matthias Krack | Merge GNU arch files to one sourceable arch file |
| b48b44a (-1742) | OK | Performance test works fine. | Ole Schütt | Fist: Fix angular derivative of GAL21 forcefield |
| 3120b66 (-1743) | Ole Schütt | precommit: Add cmake-format | ||
| 101ec7d (-1744) | Matthias Krack | Add link to sidebox | ||
| e1f4b59 (-1745) | OK | Performance test works fine. | Matthias Krack | Disable checks by default |
| 092bd51 (-1746) | OK | Performance test works fine. | Matthias Krack | Adjust tolerance |
| 6ab40c3 (-1747) | Matthias Krack | Suppress warning if occupation is enforced | ||
| 8b72b57 (-1748) | OK | Performance test works fine. | Matthias Krack | Format string revised |
| e26e2d0 (-1749) | abussy | RI-HFX| Dense contraction optimization + TDDFT forces + flavor switching | ||
| 76e1f5a (-1750) | OK | Performance test works fine. | Ole Schütt | precommit: Add check for Python shebang |
| 6c3d14b (-1751) | Matthias Krack | Make Cray arch files source-able | ||
| f45d5d9 (-1752) | Fabian Ducry | fix shebang -> /usr/bin/env python3 | ||
| cdf7e3b (-1753) | OK | Performance test works fine. | Matthias Krack | Make CRAY-XC40 arch file source-able |
| 3fc385d (-1754) | OK | Performance test works fine. | Ole Schütt | Toolchain: Switch to pre-build cmake binary |
| 5ba31f8 (-1755) | Ole Schütt | Dashboard: Remove defunct testers | ||
| 100c7f8 (-1756) | OK | Performance test works fine. | Matthias Krack | Adjust tolerance |
| e36e3b6 (-1757) | OK | Performance test works fine. | Ole Schuett | fm: Simplify initialization of seed variable |
| cd2af72 (-1758) | Ole Schuett | fm: Add comment to cp_fm_init_random about its RNG seed | ||
| 11fe790 (-1759) | Ole Schütt | Generalize mpirank contraints in TEST_DIRS | ||
| 8fa5b1f (-1760) | Ole Schütt | Toolchain: Pass -allow-unsupported-compiler to nvcc | ||
| fa5ede6 (-1761) | Ole Schuett | Adjust tolerance of HF_gapw_all_LB.inp and H2O-hfx-periodic-ri-truncated.inp | ||
| d452835 (-1762) | Hans Pabst | ocl: allow unknown GPU in case of OpenCL backend (#1747) | ||
| 6227c48 (-1763) | OK | Performance test works fine. | Harald Forbert | deduplicate routines in input_cp2k_dft.F (are already in input_cp2k_loc.F) |
| 9f6dab6 (-1764) | OK | Performance test works fine. | abussy | RI-HFX| Fixed a bug leading to wrongly conditionned RI basis sets |
| 3d91d75 (-1765) | Edward Ditler | make pretty | ||
| 15e4a34 (-1766) | Edward Ditler | Nullify dcdr_env%matrix_s, dcdr_env%matrix_t before populating them | ||
| 0598928 (-1767) | Edward Ditler | Fix in dcdr: Remove STAT= and print statement; replace calls to cp_fm_gemm by cp_gemm; nullify DBCSR matrix | ||
| d5199b2 (-1768) | OK | Performance test works fine. | Hans Pabst | ocl: revised Makefile based build integration with dbcsr (#1744) |
| 9cea0ff (-1769) | OK | Performance test works fine. | Ole Schütt | Revive minimax_to_fortran_source.py |
| 67208ce (-1770) | Edward Ditler | Add analytical derivatives of MO coefficients wrt nuclear coordinates | ||
| 33488da (-1771) | OK | Performance test works fine. | Tiziano Müller | sirius: initialize before use |
| d9068a4 (-1772) | OK | Performance test works fine. | abussy | RI-HFX| Performance and memory management optimizations |
| 4ef9989 (-1773) | OK | Performance test works fine. | Ole Schütt | Fix prettify selftest |
| c4afff9 (-1774) | Matthias Krack | Add regression tester for CRAY XC50 (gnu) | ||
| 59ac996 (-1775) | Matthias Krack | Downgrade check for ELPA kernel_default to warning | ||
| 5c07750 (-1776) | OK | Performance test works fine. | Ole Schütt | Prettify cp_lbfgs.F |
| d96e1b0 (-1777) | Ole Schütt | Prettify using fpretty 0.3.7 | ||
| 2c191f0 (-1778) | Ole Schütt | Upgrade to fpretty 0.3.7 | ||
| d7c19c7 (-1779) | Matthias Krack | Add regression tester for CRAY XC40 (gnu) | ||
| dc0276b (-1780) | Hans Pabst | toolchain: MPI warning, CMake dependency, and LIBXSMM update (#1736) | ||
| c88c052 (-1781) | OK | Performance test works fine. | Hans Pabst | FFTW 3.3.10 |
| 8074971 (-1782) | Laura | Pint beadwise constraints | ||
| f8b881b (-1783) | Ole Schütt | Toolchain: Upgrade to COSMA 2.5.1 | ||
| 51b3ff8 (-1784) | Matthias Krack | Update toolchain to OpenBLAS-0.3.18 | ||
| e56e7b7 (-1785) | OK | Performance test works fine. | Patrick Melix | Doc Update for DFT Poisson Solvers |
| eeb2cd8 (-1786) | Juerg Hutter | Harris functional MAO: correct printing in parallel case (#1728) | ||
| 02f022e (-1787) | Matthias Krack | Relax tolerance further | ||
| fedd8c6 (-1788) | Juerg Hutter | Harris Functional with MAOs: Add additional options (#1726) | ||
| 9a7b4d7 (-1789) | OK | Performance test works fine. | Matthias Krack | Add flag for work base dir |
| 27edb13 (-1790) | OK | Performance test works fine. | Matthias Krack | Adjust tolerance |
| 08388a1 (-1791) | Matthias Krack | Run tests in classic mode failing with keepalive | ||
| eb7a397 (-1792) | OK | Performance test works fine. | Matthias Krack | Use -n flag common to both mpiexec and srun |
| d6bc557 (-1793) | FaolaN | Added MAX_OPEN_CYCLES keyword in worm MC sampling of helium to avoid getting trapped in open state for too long. | ||
| a8e514d (-1794) | OK | Performance test works fine. | Fabian Ducry | gpu target for elpa and cray math-mode for cosma |
| e6ceced (-1795) | marcella | LSD and G-space mixing (#1719) | ||
| e840aa2 (-1796) | OK | Performance test works fine. | Juerg Hutter | Dipole moments (non periodic) for Harris functionals (#1720) |
| 14356eb (-1797) | OK | Performance test works fine. | Fabian Belleflamme | LS: add exit message when convergence is reached |
| d17a854 (-1798) | FAILED | Running bench_dftb.inp failed. | Fabian Belleflamme | * Harris functional: enable MAO basis for LS solver |
| a1e222f (-1799) | Ole Schütt | Docker: Redirect build log in test_coverage.sh | ||
| d67e3fe (-1800) | Ole Schütt | Makefile: Print environment before running tests | ||
| d06d995 (-1801) | Patrick Melix | Update &Motion&Constraint&FixAtoms Documentation | ||
| 5fed491 (-1802) | OK | Performance test works fine. | Ole Schütt | regtesting: Fix Python 3.6 compatibility |
| 8eae7e3 (-1803) | Ole Schütt | regtesting: Fix OpenMPI compatibility | ||
| adbf7f0 (-1804) | Ole Schütt | regtesting: Ignore encoding errors | ||
| 8802c89 (-1805) | Ole Schütt | regtesting: Replace status TIMEOUT with TIMED OUT | ||
| 4ee6346 (-1806) | Ole Schütt | regtesting: Remove dependency on typing_extensions | ||
| ee8e216 (-1807) | Ole Schütt | Adjust thresholds of QS/regtest-nmr-6/no-gapw-1* | ||
| 29cc697 (-1808) | Matthias Krack | Adjust tolerance | ||
| 72bf2a5 (-1809) | Matthias Krack | Bug fix for parallel runs (#1700) | ||
| 592eca0 (-1810) | abussy | RI-HFX| adjust regtests | ||
| 8d234eb (-1811) | OK | Performance test works fine. | Ole Schütt | fftw: Change type of plan to C_PTR |
| e6dc803 (-1812) | abussy | RI-HFX| fixing regtests | ||
| 8d1019c (-1813) | Matthias Krack | Update arch files (LIBXC 5.1.7) | ||
| 1faf639 (-1814) | Matthias Krack | Update CRAY arch files | ||
| 3a7db17 (-1815) | Ole Schütt | Dashboard: Retire farming test | ||
| 545439e (-1816) | Ole Schütt | Docker: Remove early adoption of do_regtest.py | ||
| 29435e6 (-1817) | Ole Schütt | Makefile: Switch test targets to do_regtest.py | ||
| 3706901 (-1818) | Ole Schütt | regtesting: Add classic mode to do_regtest.py | ||
| 51cc574 (-1819) | OK | Performance test works fine. | abussy | RI-HFX forces |
| c346f44 (-1820) | OK | Performance test works fine. | Frederick Stein | Bump LibXC to 5.1.7 |
| 7b34ac6 (-1821) | Frederick Stein | Reorder indices of Gamma_P_ia | ||
| 1d42b5e (-1822) | Matthias Krack | Add further debug options | ||
| 61af418 (-1823) | Matthias Krack | Add INTENT attributes | ||
| ab39009 (-1824) | Matthias Krack | Reduce maximum system size for default distance check | ||
| 32b7dab (-1825) | OK | Performance test works fine. | Fabian Belleflamme | Adjust regtests |
| 7afab96 (-1826) | Frederick Stein | Fix gradients if group size>1 | ||
| 7522f25 (-1827) | Ole Schütt | Docker: Switch Gromacs to use pkgconfig | ||
| a968e96 (-1828) | Matthias Krack | Adjust tolerance | ||
| 65f4561 (-1829) | Frederick Stein | Fix gradients with subgroups larger than 1 | ||
| dd928c5 (-1830) | Frederick Stein | Obtain info about group dist only once | ||
| 33e2602 (-1831) | Frederick Stein | OMP parallelize copy operations | ||
| 321be3d (-1832) | Frederick Stein | Prevent communication if i==k or j==k | ||
| 4a088f4 (-1833) | Frederick Stein | Add tag to sendrecv calls | ||
| b76bbc9 (-1834) | Frederick Stein | Remove unnecessary variables | ||
| 04553c2 (-1835) | Frederick Stein | Refactor degenerate pairs | ||
| d086d65 (-1836) | Frederick Stein | Refactor my_B_size | ||
| 694dfb8 (-1837) | Frederick Stein | Use dgemm_counter for pdgemm-like multiplications, not just for every dgemm call | ||
| ebc1209 (-1838) | Frederick Stein | Use ASSOCIATE block | ||
| c4defec (-1839) | Frederick Stein | Count more DGEMM calls and communication steps in MP2 gradients | ||
| 23ccf9d (-1840) | Frederick Stein | Simplify interface to degenerate orbitals | ||
| 6abef1d (-1841) | Frederick Stein | Cluster local_aL | ||
| 4b1dd74 (-1842) | OK | Performance test works fine. | Matthias Krack | Restrict default distance check to small systems |
| dcb34f5 (-1843) | Matthias Krack | Update conventions | ||
| 05cbb8b (-1844) | Matthias Krack | Adjust tolerance | ||
| 40adc59 (-1845) | OK | Performance test works fine. | Matthias Krack | Compute interatomic distances only if needed |
| 1694329 (-1846) | Matthias Krack | Disable check of interatomic distances completely in tests with ghost atoms at atomic positions | ||
| eb17c48 (-1847) | Matthias Krack | Perform check of interatomic distances | ||
| ca5348d (-1848) | Matthias Krack | Add format string as optional argument | ||
| 4d3eda9 (-1849) | Dr. Mathieu Taillefumier | Fix initialization of string variables | ||
| d61f55c (-1850) | OK | Performance test works fine. | Matthias Krack | Adjust tolerances |
| 4ac83d3 (-1851) | OK | Performance test works fine. | Matthias Krack | Accelerate test |
| bfbd41c (-1852) | Matthias Krack | Add test input for &BMHFTD section | ||
| 57e7b78 (-1853) | Matthias Krack | Revise POL_SCF printout | ||
| d062abb (-1854) | Matthias Krack | Enable different BD values for BMHFTD potential | ||
| f0c271f (-1855) | OK | Performance test works fine. | Fabian Ducry | Remove the lenght restriction of the name |
| 7e159ef (-1856) | Fabian Ducry | Improved description | ||
| 8fe32df (-1857) | Fabian Ducry | Add switch to print the atom name instead of the element symbol | ||
| 7d781ec (-1858) | OK | Performance test works fine. | Matthias Krack | Remove unused input keyword ORDER |
| 4e2d5bf (-1859) | OK | Performance test works fine. | Ole Schütt | Docker: Exclude SIRIUS from farming test |
| 7ba64be (-1860) | OK | Performance test works fine. | Ole Schütt | Prettify qmmm_per_elpot.F |
| bd0034c (-1861) | Ole Schütt | Toolchain: Fix typo in install_mpich.sh | ||
| d3703bf (-1862) | OK | Performance test works fine. | Matthias Krack | Initialize/finalize SIRIUS only when used |
| 180a1bf (-1863) | Juerg Hutter | Adjust regtest accuracies (#1679) | ||
| 5dafa2b (-1864) | Matthias Krack | Merge WRITE statements | ||
| 074c6ed (-1865) | Matthias Krack | Merge if statements | ||
| 2f1a643 (-1866) | OK | Performance test works fine. | Frederick Stein | Fix flush for non-i/o ranks |
| 6054451 (-1867) | OK | Performance test works fine. | Frederick Stein | Add time estimates for RI-MP2 calculation, flush memory after writing in MP2 routines |
| 58d4ebb (-1868) | Juerg Hutter | Adjust regtest (#1675) | ||
| 81a1f6d (-1869) | OK | Performance test works fine. | Juerg Hutter | Ajust regtests and coding conventions (#1673) |
| 6ba77da (-1870) | Ole Schütt | Makefile: Add includedir to pkg-config | ||
| 6c79ea3 (-1871) | OK | Performance test works fine. | Ole Schütt | Dashboard: Add Gromacs QM/MM test |
| a4597b6 (-1872) | Ole Schütt | Makefile: Write pkg-config for libcp2k | ||
| 0fa3d6c (-1873) | Ole Schütt | Toolchain: Link libmpifort explicitly | ||
| a938171 (-1874) | OK | Performance test works fine. | Juerg Hutter | TDDFT Forces (beta version) (#1670) |
| 15378df (-1875) | OK | Performance test works fine. | Frederick Stein | Further simplifications of the Code, Remove one call to 2nd order routines |
| 196c15b (-1876) | OK | Performance test works fine. | Matthias Krack | Respect coding conventions |
| 2d2fde0 (-1877) | OK | Performance test works fine. | Matthias Krack | Fixes for the Intel compiler related to #1664 |
| 62b873b (-1878) | OK | Performance test works fine. | fbelle | Adding density matrix based conjugate-gradient linear response solver. (#1664) |
| 77c056f (-1879) | OK | Performance test works fine. | Hans Pabst | ocl: support OpenCL devices in DBCSR (#1662) |
| 525e74a (-1880) | OK | Performance test works fine. | Ole Schütt | MP2/RPA: Fix conventions |
| a2dd2f0 (-1881) | Ole Schütt | Toolchain: Set pipefail in warn ARCH file | ||
| e8615f9 (-1882) | Ole Schütt | Workaround gcc's overly sensitive conversion check | ||
| 0865e79 (-1883) | Matthias Krack | Add compiler flag only if available | ||
| 47f9fa0 (-1884) | OK | Performance test works fine. | Matthias Krack | Print info about OMP_STACKSIZE |
| b93b6e1 (-1885) | OK | Performance test works fine. | Frederick Stein | Fix threshold Debian, i386 (ssmp) |
| 13a6c84 (-1886) | OK | Performance test works fine. | Matthias Krack | Revise loop structure |
| 2f0c29e (-1887) | Matthias Krack | Adjust tolerance | ||
| 6257264 (-1888) | Matthias Krack | Fix #1653 | ||
| 0b86e70 (-1889) | Tiziano Müller | arch: update Eiger arch file | ||
| 05cc756 (-1890) | OK | Performance test works fine. | Matthias Krack | Fix constant |
| aabf307 (-1891) | alazzaro | Update DBCSR to v2.2.0-rc0 | ||
| d288307 (-1892) | alazzaro | Fix toolchain for HIP-DBCSR compilation | ||
| a0cdf69 (-1893) | alazzaro | Change HIP flags for DBCSR to use OFFLOAD_FLAGS | ||
| a3041a7 (-1894) | alazzaro | Update installation instructions for DBCSR CUDA and HIP | ||
| ae81842 (-1895) | alazzaro | Enable DBCSR Acc for hip in the toolchain | ||
| f1a4892 (-1896) | alazzaro | Introducing new OFFLOAD_TARGET to controll cuda or hip backend in DBCSR (see https://github.com/cp2k/cp2k/pull/1582) | ||
| 16e7279 (-1897) | alazzaro | Remove old OpenCL arch file | ||
| eb21b12 (-1898) | alazzaro | Update DBCSR | ||
| f2b2fb7 (-1899) | alazzaro | Use local DBCSR makefile in CP2K | ||
| 9f1e18e (-1900) | OK | Performance test works fine. | Frederick Stein | Fix thresholds |
| 6ed3193 (-1901) | OK | Performance test works fine. | Frederick Stein | Fix threshold |
| 502f449 (-1902) | Frederick Stein | Reduce runtime of regtests, add missing regtests directories | ||
| e622fd9 (-1903) | Frederick Stein | Make pretty, cleanup, document | ||
| 58ba10a (-1904) | Frederick Stein | MP2: Add ADMM and add forces and stress tensor for other operators | ||
| fffeda8 (-1905) | Frederick Stein | MP2: Refactor and improve mp2_ri_gpw module, and RPA/GW | ||
| 549e906 (-1906) | Frederick Stein | Refactor and extent WFC gradient and Linres code | ||
| d0bd076 (-1907) | OK | Performance test works fine. | Matthias Krack | Update arch files (SIRIUS 7.2.5 -> 7.2.7) |
| 760f22d (-1908) | Ole Schütt | grid: Change license to BSD-3-Clause | ||
| 54c4659 (-1909) | Ole Schütt | offload: Change license to BSD-3-Clause | ||
| 1b9c42d (-1910) | Ole Schütt | precommit: Add file extension .cc | ||
| 524554b (-1911) | Taillefumier Mathieu | Update sirius version and sirius input files parameters (#1627) | ||
| 212cbeb (-1912) | Rashid Rafeek | Specify that versioned tarballs should be used instead of source code. (#1643) | ||
| 8e8593d (-1913) | OK | Performance test works fine. | Matthias Krack | Remove unnecessary RETURN statements; clean-up |
| 03cba78 (-1914) | OK | Performance test works fine. | Tiziano Müller | libxsmm: bump version to 1.16.2 |
| 727631d (-1915) | Tiziano Müller | aobasis: fallback to dgemm if libxsmm kernel unavailable for contraction | ||
| 698770d (-1916) | Frederick Stein | Fix leaks in qs_kinetic and qs_overlap (#1642) | ||
| ca5cdc8 (-1917) | OK | Performance test works fine. | alazzaro | Break IF, Fortran doesn't support shortcut |
| cc47dde (-1918) | alazzaro | Replace popt with psmp and update CCE arch file | ||
| 02dbacf (-1919) | alazzaro | Update diff_cp2k | ||
| 1db7e2e (-1920) | Matthias Krack | Update arch files | ||
| 78fcdce (-1921) | OK | Performance test works fine. | Ole Schuett | Dashboard: Add test for gcc10 |
| 99eb3f7 (-1922) | Matthias Krack | Correct path variable | ||
| 2f5e7cb (-1923) | Matthias Krack | Remove outdated comment line | ||
| 09450f3 (-1924) | Matthias Krack | Update library versions | ||
| 16bf1ad (-1925) | Frederick Stein | Bump to LibXC 5.1.6 (#1635) | ||
| 975d77f (-1926) | OK | Performance test works fine. | Matthias Krack | Control also MOLDEN basis set output by NDIGITS |
| 8aa03c5 (-1927) | OK | Performance test works fine. | marcella | Fix Gmix_p (#1630) |
| ada8cad (-1928) | OK | Performance test works fine. | Ole Schütt | Toolchain: Upgrade to ROCm 4.3 |
| 67237a2 (-1929) | Ole Schütt | Fix / suppress uninitialized variables | ||
| ef60d10 (-1930) | OK | Performance test works fine. | Ole Schütt | grid: Fix array parameter mismatches |
| c9eea92 (-1931) | Ole Schütt | Toolchain: Disable VLA warnings due to bug in GCC 11.2 | ||
| dba3a66 (-1932) | Ole Schütt | Toolchain: Upgrade to GCC 11.2 | ||
| e489c1d (-1933) | Ole Schütt | Toolchain: Add Tensorflow as an optional requirement | ||
| 734046d (-1934) | Fabian Ducry | Conditionally link mkl scalapack and mpi | ||
| b6ff463 (-1935) | Fabian Ducry | Add -lfftw3_mpi conditionally to the arch files | ||
| 9cbea64 (-1936) | OK | Performance test works fine. | Tiziano Müller | sirius: warn when CELL_REF is specified |
| 678222b (-1937) | OK | Performance test works fine. | Matthias Krack | Adjust references |
| c3d508c (-1938) | Matthias Krack | Avoid warnings about non-uniform orbital occupations | ||
| 5e7206d (-1939) | Matthias Krack | Add format specifier | ||
| 254b392 (-1940) | Matthias Krack | Prettify | ||
| f099a8f (-1941) | Matthias Krack | Remove unused variable | ||
| a939cd5 (-1942) | OK | Performance test works fine. | Matthias Krack | Retire Intel regression tester 2021.1 |
| 201de48 (-1943) | Matthias Krack | Add Intel regression tester for 2021.3 | ||
| 8fcca8f (-1944) | OK | Performance test works fine. | Tiziano Müller | pre-commit-install: fix install of golang shfmt pre-commit hook |
| e00c209 (-1945) | OK | Performance test works fine. | Fabian Ducry | Catch FULL_ALL in combination with ROTATION |
| 8ce8fc3 (-1946) | OK | Performance test works fine. | Matthias Krack | Update CRAY arch files |
| a1d9c92 (-1947) | Matthias Krack | Update arch file for the Intel regression tests | ||
| 6ddea4f (-1948) | Matthias Krack | Update CRAY arch files (PLUMED 2.7.2) | ||
| b37f30e (-1949) | OK | Performance test works fine. | Ole Schütt | Offload: Fix offload_mem_info for 32-bit architectures |
| 9562f6e (-1950) | abussy | GW2X| Optimized memory management + added journal refs | ||
| e62d1b4 (-1951) | OK | Performance test works fine. | Ole Schütt | Offload: Add timing ranges and mem_info |
| bec3d8f (-1952) | Matthias Krack | Link to libfftw3_omp instead of libfftw3_threads | ||
| c4a3850 (-1953) | Tiziano Müller | arch: update arch file for Eiger | ||
| 066971d (-1954) | Matthias Krack | Move to PLUMED 2.7.2; drop liblapack | ||
| 99b4f53 (-1955) | OK | Performance test works fine. | Matthias Krack | Arch file building/using shared libraries only |
| 65f5350 (-1956) | OK | Performance test works fine. | Matthias Krack | Fix output redirection with -o flag (#226) |
| 05d8a1e (-1957) | OK | Performance test works fine. | Matthias Krack | Update arch file to libxc 5.1.5 |
| cd42411 (-1958) | OK | Performance test works fine. | Ole Schütt | benchmarks: Add diag_cu[72,144]_broy.inp (Marcella Iannuzzi) |
| f82eaf3 (-1959) | Ole Schütt | precommit: Check file properties of all files again | ||
| f8023de (-1960) | OK | Performance test works fine. | Alfio Lazzaro | Remove DBCSR backend for dense matrix multiplications |
| eeb0f8b (-1961) | Alfio Lazzaro | Use COSMA as fallback, if available | ||
| 8b101df (-1962) | FAILED | Running H2O-64_nonortho.inp failed. | Juerg Hutter | xTB nonbonded: output information adjusted (#1596) |
| 6471ac7 (-1963) | OK | Performance test works fine. | Frederick Stein | Do not compile fourth derivatives in LibXC (#1592) |
| b423ccd (-1964) | OK | Performance test works fine. | Juerg Hutter | Bug fix xTB nonbonded potential, reset regtests (#1593) |
| 3ce8905 (-1965) | OK | Performance test works fine. | Frederick Stein | Bump to LibXC 5.1.5 |
| 69b8c2e (-1966) | OK | Performance test works fine. | Frederick Stein | Fix communication in GPW-MP2 method |
| 5eaf864 (-1967) | Tiziano Müller | libint: use the libint_build_2eri/3eri from libint_f rather than the forward declared ones | ||
| 55d3731 (-1968) | OK | Performance test works fine. | Tiziano Müller | scf: add MO occupation print stat command |
| 4542bbc (-1969) | Tiziano Müller | drop read_mo_set/write_mo_set interface in favour of direct function calls | ||
| 9158db1 (-1970) | Tiziano Müller | qs: allow -1 for ADDED_MOS to use all available without warning | ||
| 1cc7ec8 (-1971) | Tiziano Müller | Makefile: fallback to hostnamectl if hostname is unavailable | ||
| f511d51 (-1972) | Tiziano Müller | precommit: fix check_file_properties | ||
| 5f69beb (-1973) | Tiziano Müller | toolchain: user env var filtering done in subshell | ||
| b5a86d8 (-1974) | OK | Performance test works fine. | Juerg Hutter | Coding conventions (#1581) |
| c923b2c (-1975) | pclabaut | Fist: Add GAL21 forcefield | ||
| 7a55edd (-1976) | OK | Performance test works fine. | Ole Schütt | Dashboard: Fix handling of DOS line breaks |
| 18c9b9b (-1977) | Ole Schütt | Dashboard: Fix host of hip-mi100 test | ||
| 50617a1 (-1978) | Juerg Hutter | Example for Feynman-Hibbs potential | ||
| f51128f (-1979) | Juerg Hutter | xTB ghost particles, bug fix for xTB GENPOT | ||
| 7ecfcaa (-1980) | Juerg Hutter | Tip Scan module base implementation | ||
| f17f2db (-1981) | OK | Performance test works fine. | Ole Schütt | Dashboard: Add HIP tests |
| 28a9385 (-1982) | Dr. Mathieu Taillefumier | the CI seems to require -fPIE when compiling with hip | ||
| 043d63b (-1983) | Dr. Mathieu Taillefumier | Use hipHostMalloc on AMD GPUs | ||
| af2d904 (-1984) | Dr. Mathieu Taillefumier | [toolchain] Add missing dflags when compiling grid_hip on AMD GPU | ||
| aea13a4 (-1985) | Ole Schütt | Dashboard: Ignore DOS line breaks in reports | ||
| a05a603 (-1986) | Ole Schütt | Docker: Use git checkout instead of reset | ||
| 2ff7a53 (-1987) | Ole Schütt | regtesting: Fix visible_gpu_devices | ||
| 14a0b91 (-1988) | OK | Performance test works fine. | Matthias Krack | Update GNU arch file |
| 22a069d (-1989) | Matthias Krack | Retire Intel 18.0.5 regression test | ||
| c86c1f9 (-1990) | Matthias Krack | Update Intel arch file | ||
| 5929cfd (-1991) | Ole Schütt | regtesting: Set HIP_VISIBLE_DEVICES | ||
| 22efd66 (-1992) | Ole Schütt | Toolchain: Add Dockerfile.hip_rocm | ||
| c92d997 (-1993) | OK | Performance test works fine. | Matthias Krack | Update GNU arch files |
| adcf96d (-1994) | OK | Performance test works fine. | Tiziano Müller | toolchain: bump cmake version |
| 0bd3020 (-1995) | Dr. Mathieu Taillefumier | Fix a bug during the initializing phase of sirius | ||
| ecd5050 (-1996) | Dr. Mathieu Taillefumier | Fix boundary issue when running with mpi | ||
| 2eaa699 (-1997) | Dr. Mathieu Taillefumier | Update SIRIUS and dependencies | ||
| 11fd470 (-1998) | Dr. Mathieu Taillefumier | Fix inproper boundaries when spherical cutoff is applied | ||
| 5f06750 (-1999) | OK | Performance test works fine. | Taillefumier Mathieu | [grid] Add hip backend |
| 8fffeb4 (-2000) | OK | Performance test works fine. | Ole Schütt | benchmarks: Add MQAE_single_node.inp (Holly Judge) |
| 41436c4 (-2001) | Ole Schütt | Upgrade to MPI_THREAD_SERIALIZED | ||
| c847329 (-2002) | Ole Schütt | Toolchain: Fix ELPA configure with OpenMPI | ||
| fae8a30 (-2003) | Ole Schütt | Toolchain: Upgrade to OpenMPI 4.1.1 | ||
| 6ba799a (-2004) | OK | Performance test works fine. | Matthias Krack | Use GPU kernel as default for ELPA |
| 3828162 (-2005) | Matthias Krack | Use ELPA without OpenMP on CRAY | ||
| 3bc57f4 (-2006) | Matthias Krack | Update arch files to latest ELPA release (2021.05.001) | ||
| c758c43 (-2007) | Matthias Krack | Update arch files to latest ELPA release (2021.05.001) | ||
| 39cf524 (-2008) | OK | Performance test works fine. | Ole Schütt | fm: Upgrade to ELPA 2021.05.001 and use GPU kernel by default |
| c907169 (-2009) | OK | Performance test works fine. | Tiziano Müller | arch: use MKL on Eiger to get a reliable executable |
| ad39f48 (-2010) | Tiziano Müller | data: reformat some basissets/pseudos with the new linter | ||
| b9bc74e (-2011) | Tiziano Müller | arch: make Eiger-gfortran load gcc/10.2.0 to workaround issues with the module system | ||
| 3c81dfb (-2012) | OK | Performance test works fine. | Ole Schütt | Toolchain: Hardcode HIP_PLATFORM=nvidia for now |
| ba4c83a (-2013) | OK | Performance test works fine. | Ole Schütt | Toolchain: Add Dockerfile.hip_cuda |
| 3677360 (-2014) | Ole Schütt | Toolchain: Add Dockerfile.cuda | ||
| d62620d (-2015) | Ole Schütt | Toolchain: Add HIP support | ||
| dbd2db9 (-2016) | Ole Schütt | Docker: Freeze version of mypy | ||
| 997816f (-2017) | OK | Performance test works fine. | Ole Schütt | Toolchain: Make Dockerfile.cuda_mkl cache-friendly |
| f7ce24c (-2018) | Ole Schütt | Toolchain: Fix install_spglib.sh on Fedora | ||
| 706ccea (-2019) | Ole Schütt | Toolchain: Link in libz as dependency for HDF5 | ||
| e2bdc4a (-2020) | OK | Performance test works fine. | Ole Schütt | Toolchain: Towards static linking |
| 6dcb27d (-2021) | Ole Schütt | regtesting: Improve wrong result message | ||
| 2b4ca44 (-2022) | Juerg Hutter | Print reference point for TB dipole calculation. (#1553) | ||
| 3c386f5 (-2023) | OK | Performance test works fine. | Juerg Hutter | PP and Basis Sets (#1551) |
| d4a8230 (-2024) | OK | Performance test works fine. | Ole Schütt | Regtests: Optimize TEST_DIRS order |
| 23844a3 (-2025) | Ole Schütt | Docker: Use new do_regtest.py for Cuda test | ||
| bbd158e (-2026) | Ole Schütt | regtesting: Add do_regtest.py | ||
| a6cabf1 (-2027) | Ole Schütt | grid: Avoid floating point exception when cell diagonal is zero | ||
| 50ea084 (-2028) | Ole Schütt | Toolchain: Add -g to nvcc flags | ||
| 1e5aa65 (-2029) | OK | Performance test works fine. | Juerg Hutter | Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments (#1547) |
| b0ba9b4 (-2030) | OK | Performance test works fine. | Matthias Krack | Fix format |
| 863dc8c (-2031) | OK | Performance test works fine. | Leopold Talirz | Update INSTALL.md |
| 827b6a0 (-2032) | Ole Schütt | Manual: Add 8.2 release | ||
| 310b7ab (-2033) | OK | Performance test works fine. | Juerg Hutter | Remove extra force reset (#1542) |
| 646078c (-2034) | Matthias Krack | Update arch file (add COSMA) | ||
| f32b6aa (-2035) | Matthias Krack | Update CRAY arch files (add COSMA) | ||
| fd1f745 (-2036) | Juerg Hutter | CP2K functionals (#1539) | ||
| 8ad318d (-2037) | OK | Performance test works fine. | Ole Schütt | COSMA: Switch to prefixed_pxgemm API and upgrade to v2.5.0 |
| 907ab74 (-2038) | Ole Schütt | Toolchain: Remove reflapack | ||
| 849fc25 (-2039) | Ole Schütt | Toolchain: Remove valgrind | ||
| da5424e (-2040) | Ole Schütt | Toolchain: Build static libraries whenever possible | ||
| 94f88ab (-2041) | Matthias Krack | Update CRAY-XC50 arch file (add SIRIUS) | ||
| 75de681 (-2042) | Matthias Krack | Update CRAY-XC40 arch file (add SIRIUS) | ||
| 39a00b0 (-2043) | OK | Performance test works fine. | Hans Pabst | Toolchain: use MKL's ScaLAPACK and FFTW (#1537) |
| 948933f (-2044) | OK | Performance test works fine. | Juerg Hutter | xTB nonbonded/halogen correction: correct output energies (parallel) (#1538) |
| 29a830f (-2045) | OK | Performance test works fine. | Matthias Krack | Include SIRIUS into Intel regression tester |
| 57ffdb9 (-2046) | OK | Performance test works fine. | Ole Schütt | offload: Add offload_set_device() routine |
| e55398d (-2047) | Matthias Krack | Add SIRIUS to this test | ||
| fd5cb2e (-2048) | Matthias Krack | Update library installation paths | ||
| a2a494d (-2049) | Matthias Krack | Link with GFortran version of MKL library | ||
| a2b5234 (-2050) | Matthias Krack | Add arch file for GNU with MKL | ||
| 6a2a929 (-2051) | OK | Performance test works fine. | Matthias Krack | Use newer library versions for FFTW, LAPACK, and ScaLAPACK |
| da7d6a4 (-2052) | OK | Performance test works fine. | Ole Schütt | Dashboard: Disable fft-fpga-emulation tester |
| 0a6a80a (-2053) | Ole Schütt | Add missing OMP PARALLEL to sap_sort() | ||
| 4e2c386 (-2054) | Ole Schütt | NNP: Fix indexing in nnp_gradients | ||
| 6563a20 (-2055) | Matthias Krack | Update arch files to libxc 5.1.4 | ||
| a3faa44 (-2056) | Matthias Krack | Use ScaLAPACK library for test case | ||
| d1bae27 (-2057) | OK | Performance test works fine. | Frederick Stein | Adjust arch files to removed SRLDA functional |
| 297fbb1 (-2058) | Frederick Stein | Bump LibXC to 5.1.4 | ||
| 779b36c (-2059) | Frederick Stein | Remove SRLDA functional | ||
| 4c6b92e (-2060) | OK | Performance test works fine. | Matthias Krack | Update CRAY arch files |
| e0eae8a (-2061) | Ole Schütt | fm: Remove warning about ELPA GPU kernel | ||
| c90232a (-2062) | Alfio Lazzaro | Add function to retrieve on node rank | ||
| 3131f98 (-2063) | Alfio Lazzaro | Fix typo | ||
| a65e43c (-2064) | Alfio Lazzaro | Fix bugs/warnings reported by CCE | ||
| 5c92432 (-2065) | Alfio Lazzaro | CCE regtests based on PSMP | ||
| 7aaf9f9 (-2066) | Alfio Lazzaro | Remove unused __ACC macro | ||
| ec5a166 (-2067) | OK | Performance test works fine. | Ole Schütt | Adjust tolerance of CH4-ADMMS-stress-tensor-analytical.inp |
| 210eac1 (-2068) | Ole Schütt | Stabilize QS/regtest-mp2-stress/H2_stress_num.inp | ||
| c6c00d9 (-2069) | Ole Schütt | Stabilize ATOM/regtest-2/slater_7.inp | ||
| cfbb1e6 (-2070) | Ole Schütt | arch: Use -fp-model strict for xc_sr_lda.F with Intel compiler | ||
| 12b22ca (-2071) | OK | Performance test works fine. | Tiziano Müller | arch: add Eiger arch file |
| d5546b1 (-2072) | Matthias Krack | Revise ELPA usage and printout | ||
| e0b669f (-2073) | Matthias Krack | Use ELPA as default only for large matrices | ||
| dceca61 (-2074) | OK | Performance test works fine. | Ole Schütt | fm: Check success of elpa_deallocate |
| 167df3c (-2075) | Ole Schütt | fm: Fix error message when DSYEVD failes | ||
| 3bb007a (-2076) | Frederick Stein | Fix debug mode, some refactoring (#1514) | ||
| b7d9803 (-2077) | OK | Performance test works fine. | Matthias Krack | Simplify and clean code |
| ce862d2 (-2078) | Matthias Krack | Reduce code replication | ||
| c26d761 (-2079) | OK | Performance test works fine. | Matthias Krack | Increment test type counter |
| 1385b08 (-2080) | Matthias Krack | Recover old test type | ||
| 0c4637b (-2081) | OK | Performance test works fine. | Matthias Krack | Update tests for revised MO information printout |
| a6ffcce (-2082) | Matthias Krack | Enable printout of unoccupied MOs also with OT using the MO print section | ||
| ac5f7b4 (-2083) | OK | Performance test works fine. | Matthias Krack | Revise MO information printout |
| 927b34c (-2084) | OK | Performance test works fine. | Matthias Krack | Recover line lost during cleaning of USE section |
| 8de0492 (-2085) | gsitaram | Parallelize the calculation of 2c integrals for RI with GPW using OpenMP | ||
| 2703552 (-2086) | OK | Performance test works fine. | Ole Schütt | benchmarks: Add GW_PBE_4benzene.inp (Jan Wilhelm) |
| dd9889f (-2087) | Matthias Krack | Add keyword EPS_CHECK_DIAG to global section | ||
| d8b6a4f (-2088) | OK | Performance test works fine. | Fabian Ducry | Enable printing of the real space representation of the KS and S matrices in runs with kpoints |
| 63dfad3 (-2089) | Matthias Krack | Fix undefined DFT+U variables (#1496) | ||
| 1f0e427 (-2090) | OK | Performance test works fine. | Tiziano Müller | arch: add preliminary arch files for Isambard2 and Fugaku (#1494) |
| 7662057 (-2091) | OK | Performance test works fine. | Ole Schütt | grid: Add explicit barrier before reduction in ref collocate |
| 5d1c1f8 (-2092) | Juerg Hutter | Warning and issues reported by CCE #1490 (#1492) | ||
| 708c4a5 (-2093) | OK | Performance test works fine. | Alfio Lazzaro | Remove #error directive, not supported by vanilla FPP |
| e5c23cb (-2094) | Alfio Lazzaro | Fix and change directive error if OpenMP flag is missing | ||
| ec1cf92 (-2095) | OK | Performance test works fine. | Matthias Krack | Fix line truncation |
| aa88a19 (-2096) | Matthias Krack | Enable forces calculation for the DFT+U method Lowdin | ||
| 2da74a0 (-2097) | OK | Performance test works fine. | Ole Schütt | pw: Set offload device |
| 0507888 (-2098) | Ole Schütt | offload: Unify active device selection | ||
| 20acf74 (-2099) | Matthias Krack | Use precomputed transformation matrices | ||
| 167e8d9 (-2100) | Matthias Krack | Use precomputed spherical harmonics | ||
| 7c171ef (-2101) | Matthias Krack | Remove unused transformation matrices | ||
| 604ba03 (-2102) | Ole Schütt | grid: Fix argument shape in grid_api.F | ||
| 6d3a0ae (-2103) | OK | Performance test works fine. | Ole Schütt | grid: Migrate GPU backend to offload_buffer |
| 1f2f64c (-2104) | Ole Schütt | pw: Use offload_buffer for grid memory | ||
| 153ed92 (-2105) | Ole Schütt | Turn grid_buffer into a generic offload_buffer | ||
| a278c7a (-2106) | Leopold Talirz | switch XOPEN_SOURCE => POSIX_C_SOURCE | ||
| b85e6a7 (-2107) | Leopold Talirz | add missing libint requirement to test | ||
| 36754bb (-2108) | OK | Performance test works fine. | Ole Schütt | grid: Fix icc warnings |
| 50d0dad (-2109) | Ole Schütt | grid: Fix unroll pragmas ignored by icc | ||
| 0cd1d52 (-2110) | Ole Schütt | Dashboard: Fix off-by-one | ||
| 3a58b06 (-2111) | Matthias Krack | Remove unused routines | ||
| 02afcf5 (-2112) | Matthias Krack | Fix transformation spherical to Cartesian orbitals (#1335) | ||
| 835d672 (-2113) | OK | Performance test works fine. | Juerg Hutter | fix(?) access to undefined reference nb_rep. (#1449) (#1475) |
| 4ceb55d (-2114) | OK | Performance test works fine. | Ole Schütt | grid: Refactor GPU backend |
| 85ec19c (-2115) | OK | Performance test works fine. | Leopold Talirz | Adjust tolerance of QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp (#1470) |
| 913c70a (-2116) | Juerg Hutter | dipole update TB (minor, still problems with PBC) (#1473) | ||
| 41f9c21 (-2117) | OK | Performance test works fine. | Juerg Hutter | remove debug code (#1471) |
| a4ef93f (-2118) | OK | Performance test works fine. | Juerg Hutter | Fix some recent issues (#1469) |
| 3bec98f (-2119) | OK | Performance test works fine. | Martin Brehm | Small Voronoi Changes II (#1466) |
| 264012e (-2120) | OK | Performance test works fine. | Matthias Krack | Update to libvori-210412 (Martin Brehm) |
| 698c030 (-2121) | Matthias Krack | Use libvori-210412 for toolchain (Martin Brehm) | ||
| 4936efa (-2122) | Ole Schütt | grid: Create task list after rank reordering | ||
| 8f7d060 (-2123) | OK | Performance test works fine. | Ole Schütt | Dashboard: Various touch ups |
| 94e92db (-2124) | Ole Schütt | Docker: Simplify test_python.sh, include mypy, and test dashboard | ||
| ae7aaee (-2125) | Ole Schütt | Dashboard: Add Python type annotations | ||
| 49738ec (-2126) | Matthias Krack | Tighten tolerance for check_diag again | ||
| 1b840ad (-2127) | OK | Performance test works fine. | Matthias Krack | Update CRAY arch files (LIBXC 5.1.3) |
| e586fb1 (-2128) | Matthias Krack | Update arch files to LIBXC version 5.1.3 | ||
| 5b32b9a (-2129) | OK | Performance test works fine. | Ole Schütt | grid: Remove grid layouts from collocate/integrate calls |
| 54572e2 (-2130) | Ole Schütt | grid: Store grid layouts in CPU task list | ||
| d0217b8 (-2131) | Ole Schütt | grid: Store grid layouts in GPU task list | ||
| aec2090 (-2132) | Ole Schütt | grid: Store grid layouts in REF task list | ||
| 835153a (-2133) | Ole Schütt | grid: Pass grid layout when creating task list | ||
| c89fb92 (-2134) | Ole Schütt | Dashboard: Use f-strings and write separate data file for each plot | ||
| 50ea654 (-2135) | Ole Schütt | bechmarks: Reduce length of timings report | ||
| 028e7b8 (-2136) | OK | Performance test works fine. | Matthias Krack | Relax tolerance slightly |
| db45fe5 (-2137) | Matthias Krack | Add ARM64 (AArch64) regression tester (gnu 10.2.1) | ||
| 8e73992 (-2138) | OK | Performance test works fine. | Frederick Stein | Bump LibXC to 5.1.3 (#1447) |
| b7f0d6a (-2139) | Matthias Krack | Use ScaLAPACK as default library for diagonalization even if ELPA is available (see #1444) | ||
| 3f6ef6b (-2140) | Matthias Krack | Add missing * | ||
| a48eb12 (-2141) | OK | Performance test works fine. | Matthias Krack | Update QUIP to b4336484fb65b0e73211a8f920ae4361c7c353fd (update_fox) |
| eea2a4b (-2142) | Matthias Krack | make pretty | ||
| 0dcdad8 (-2143) | Matthias Krack | Enable toolchain built with arm64 (aarch64) | ||
| 96730a2 (-2144) | Matthias Krack | Avoid error message for existing folder | ||
| fd98e12 (-2145) | OK | Performance test works fine. | Ole Schütt | grid: Vectorize inner loop of general kernel via Mathieu's trick |
| 22c62e2 (-2146) | OK | Performance test works fine. | Matthias Krack | Disable omp simd directives for older Intel and GNU compiler versions |
| 0ed8c19 (-2147) | OK | Performance test works fine. | Matthias Krack | Relax tolerance for abort and add warning level in check_diag |
| 3b4152c (-2148) | Matthias Krack | Fix INTENT attribute | ||
| 8bcee93 (-2149) | Matthias Krack | Fix hardcoded unit number | ||
| 20c7252 (-2150) | Matthias Krack | Sort suppressions | ||
| 69a2ec3 (-2151) | Dr. Mathieu Taillefumier | Fix another icc warning | ||
| 0fd8515 (-2152) | OK | Performance test works fine. | Matthias Krack | Update CRAY arch files |
| d05fc2a (-2153) | Matthias Krack | Add openmp-simd compiler flag to arch files | ||
| b0d48d2 (-2154) | Dr. Mathieu Taillefumier | suppress the nontemporal statement | ||
| e9158cb (-2155) | Matthias Krack | Disable inlining until the issue #1434 is resolved | ||
| e7dc1a9 (-2156) | Matthias Krack | Use proper pragma for Intel compiler | ||
| d517eac (-2157) | Matthias Krack | Enable check_diag for all eigensolver routines | ||
| 6f64791 (-2158) | Dr. Mathieu Taillefumier | Fix intel compiler warnings. | ||
| b81463b (-2159) | OK | Performance test works fine. | Tiziano Müller | start: show warning when using __ACCELERATE and VECLIB_MAXIMUM_THREADS not set |
| 3a74a97 (-2160) | Tiziano Müller | data/ALL_POTENTIALS: fix missing 0 for number of local parts for Ca..I | ||
| 791da53 (-2161) | OK | Performance test works fine. | Ole Schütt | Dashboard: Add Cuda performance test |
| 3481091 (-2162) | Ole Schütt | Docker: Add Cuda performance test | ||
| d725af4 (-2163) | Ole Schütt | grid: Remove code duplication of grid_process_vab.h | ||
| 1514939 (-2164) | OK | Performance test works fine. | Ole Schütt | Docker: Exclude toolchain from coverage report |
| 37dca4f (-2165) | Ole Schütt | grid: Performance tweaks for GPU (Mathieu Taillefumier) | ||
| 814da85 (-2166) | Ole Schütt | grid: Fix wrong results on Volta due to thread divergence | ||
| 79d1c86 (-2167) | dependabot[bot] | Bump jinja2 from 2.11.2 to 2.11.3 in /tools/precommit | ||
| 2758855 (-2168) | OK | Performance test works fine. | Ole Schütt | grid: Add optimized branches for lp <= 2 to GPU kernels |
| 02c8099 (-2169) | Matthias Krack | Add three Intel regression tests | ||
| b887631 (-2170) | Matthias Krack | Update Intel arch files | ||
| 11f9f11 (-2171) | Ole Schütt | grid: Speedup GPU integrate kernel by keeping cxyz in L1 cache | ||
| 6d312f7 (-2172) | OK | Performance test works fine. | Ole Schütt | grid: Use macros for counter dimensions |
| 6ab7065 (-2173) | Ole Schütt | grid: Fix out-of-bounds access in grid_library_counter_add | ||
| 38be7c2 (-2174) | Ole Schütt | grid: Assert that max number of threads | ||
| 1f5bbc4 (-2175) | OK | Performance test works fine. | Taillefumier Mathieu | grid: Remove the hybrid CPU/GPU backend |
| e7c2bc7 (-2176) | Ole Schütt | Adjust threshold of QS/regtest-gpw-8/si8_broy_dav_t300.inp | ||
| e162fee (-2177) | Ole Schütt | Dashboard: Allow for empty lines in TEST_FILES | ||
| 082dac6 (-2178) | Ole Schütt | Adjust threshold of simple_non-ortho_grid_dgemm.inp | ||
| 6c97260 (-2179) | Ole Schütt | Rename tests from regtest-grid/Ar to regtest-grid/simple | ||
| 424cee8 (-2180) | OK | Performance test works fine. | Ole Schütt | grid: Move tests from LIBTEST into QS/regtest-grid |
| dc07142 (-2181) | Matthias Krack | Update grid references | ||
| c1d2007 (-2182) | Matthias Krack | Update test results for regtest-grid | ||
| 3ec27e9 (-2183) | Matthias Krack | Update references | ||
| 40406cd (-2184) | Matthias Krack | Add regression test inputs for the &GRID section | ||
| 8e96cf2 (-2185) | Matthias Krack | Increase opt level | ||
| 4dfd2de (-2186) | OK | Performance test works fine. | Dr. Mathieu Taillefumier | call dgemv_, etc... fortran functions instead of cblas equivalent |
| b7033f1 (-2187) | Dr. Mathieu Taillefumier | Forces were not calculated when running with one unique thread | ||
| 11e7f6d (-2188) | OK | Performance test works fine. | Dr. Mathieu Taillefumier | fix memory leaks |
| a695227 (-2189) | Dr. Mathieu Taillefumier | aligned_alloc requires the allocated size to be a multiple of the alignment. Replace by malloc and grid_allocate_scratch() | ||
| 3359402 (-2190) | OK | Performance test works fine. | Ole Schütt | Docker: Remove test_scaling, it got replaced by test_performance |
| 9df1a6f (-2191) | Ole Schütt | Dashboard: Remove gcc6 because of issue #1203 | ||
| a26a197 (-2192) | Ole Schütt | Adjust tolerance of QS/regtest-rel/h2o-4.inp | ||
| 6a330cd (-2193) | Ole Schütt | Remove tabs and trailing spaces | ||
| dda7d1a (-2194) | Ole Schütt | Refactor conventions/analyse_src.py into precommit/check_file_properties.py | ||
| 87ec159 (-2195) | OK | Performance test works fine. | Matthias Krack | Update CRAY arch files (LIBXC and LIBVORI) |
| 16d1cb4 (-2196) | OK | Performance test works fine. | Ole Schütt | Fix remaining shellcheck errors |
| 1f7f036 (-2197) | Ole Schütt | Toolchain: Ignore shellcheck errors for now | ||
| 019b66e (-2198) | Ole Schütt | precommit: Enable shellcheck for all .sh files | ||
| a9dabe7 (-2199) | Ole Schütt | Conventions: Check for tab characters | ||
| b0d2eed (-2200) | Hans Pabst | Introduced, exported, and triggered citation for LIBXSMM's primary/initial publication (#1407) | ||
| ba9cc34 (-2201) | OK | Performance test works fine. | Hans Pabst | Removed tab character (we should have pre-commit hook checking this). |
| 45d9d5e (-2202) | Hans Pabst | Fixed error in script (caught by shfmt but not turned into "failed" state). | ||
| 41c7a35 (-2203) | OK | Performance test works fine. | Juerg Hutter | xTB/DFTB stress tensor with efield (#1405) |
| 7743848 (-2204) | OK | Performance test works fine. | Ole Schütt | grid: Vectorize inner loop of ortho kernel with intrinsics |
| 35a3e30 (-2205) | Ole Schütt | grid: Half simultaneously processed points in ortho kernel | ||
| d937a28 (-2206) | Ole Schütt | grid: Swap dimensions of pol array in ortho kernel | ||
| 815d048 (-2207) | Dr. Mathieu Taillefumier | calculation of the subblock was incorrect when the destination grid is split | ||
| 75914ce (-2208) | Dr. Mathieu Taillefumier | spla was not compiled by default when is sirius is | ||
| 27414a6 (-2209) | Dr. Mathieu Taillefumier | Combine non-orthorhombic corrections in the xz and yz planes | ||
| f84d0fc (-2210) | Dr. Mathieu Taillefumier | fix a bug when extracting a block | ||
| f8c1164 (-2211) | OK | Performance test works fine. | Frederick Stein | Fix bugs in LibXC interface (#1404) |
| 48a9b3d (-2212) | OK | Performance test works fine. | Matthias Krack | Match file and project name |
| f9f062c (-2213) | Matthias Krack | Fix typo in project name | ||
| 0cec429 (-2214) | Matthias Krack | Adjust tolerance | ||
| c11a897 (-2215) | Matthias Krack | Fix SCF parameters of another test | ||
| d890451 (-2216) | Matthias Krack | Fix SCF parameters for proper convergence | ||
| bbb7768 (-2217) | Matthias Krack | Stabilize test input numerically | ||
| 7e3e805 (-2218) | OK | Performance test works fine. | Ole Schütt | Docker: Fix missing timings in plot_performance.py |
| 10fef1b (-2219) | Matthias Krack | Update arch files to LIBXC 5.1.2 | ||
| f2d2751 (-2220) | FAILED | Test had non-zero exit status. | Ole Schütt | Docker: Plot OpenMP timings individually instead of their ratio |
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Page last updated: 2024-05-22T04:20:42