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| Commit | Status | Summary | Author | Commit Message |
|---|---|---|---|---|
| 41b088e (0) | Ole Schütt | Dashboard: Add test for GCC 13 | ||
| 7137784 (-1) | Ole Schütt | Regtesting: Handle unparsable results | ||
| 4dbdcdf (-2) | Ole Schütt | precommit: Upgrade to Ubuntu 24.04 | ||
| 2872709 (-3) | Ole Schütt | Docker: Upgrade to Ubuntu 24.04 | ||
| 3add494 (-4) | OK | Manual generation works fine. | Mathieu Taillefumier | [PWDFT] SIRIUS returns -T S for the entropic term |
| b92d9c7 (-5) | Hans Pabst | Revised tensor contractions (#3380) | ||
| db3ef62 (-6) | OK | Manual generation works fine. | Juerg Hutter | Check for not supported stress tensor in TDDFT (#3377) |
| 25edd69 (-7) | Hans Pabst | DBM: OpenCL implementation (#3375) | ||
| 17d3be3 (-8) | Hans Pabst | Extra argument about number of repetitions of a kernel | ||
| 6a2e663 (-9) | OK | Manual generation works fine. | Cristian Le | Add Badges! |
| 9dbea54 (-10) | Logan Ward | Introduce SETPOSFILE as a command in cp2k_shell | ||
| 613b5c7 (-11) | marcella | EMD: output (#3373) | ||
| cd0efa8 (-12) | IlyaFed | Remove regtest for print Wannier and Cube in LOW SPIN ROKS | ||
| f75843a (-13) | IlyaFed | Set CPABORT to PRINT MO_CUBES and WANNIER_CENTERS in the LOW SPIN ROKS method | ||
| 94519a5 (-14) | IlyaFed | Fixed an error in the output of MO for ROKS | ||
| 34ef472 (-15) | OK | Manual generation works fine. | Hans Pabst | Accept H100 and reuse A100 tuned parameters w/ ARCH_NUMBER=90 |
| 632bbc2 (-16) | Juerg Hutter | HFXLR using erfx/x potential (#3370) | ||
| ccc2433 (-17) | OK | Manual generation works fine. | Cristian Le | Synchronize with Fedora downstream |
| 7a36141 (-18) | Ole Schütt | Toolchain: Verify checksum of DeePMD tar-ball | ||
| b279b6b (-19) | OK | Manual generation works fine. | Matthias Krack | Intel oneapi-hpckit 2023.2.1 -> 2024.0.1 |
| b75b835 (-20) | Andrey Sinyavskiy | TODO comment | ||
| df33e8b (-21) | Andrey Sinyavskiy | pretty | ||
| b813477 (-22) | Andrey Sinyavskiy | Two new subroutines which give correct determinant signs even in parallel environment with any number of ranks and threads | ||
| adfb00c (-23) | Hans Pabst | Slightly revised build_3c_integrals (#3360) | ||
| 1f285aa (-24) | OK | Manual generation works fine. | Hans Pabst | Better leverage mathconstants module (#3359) |
| b195825 (-25) | OK | Manual generation works fine. | Frederick Stein | MP2: Fix block size |
| e7e05ae (-26) | OK | Manual generation works fine. | Mia Schambeck | Add option to export GW spectral function only for specific levels |
| fc01726 (-27) | dependabot[bot] | Bump gunicorn from 21.2.0 to 22.0.0 in /tools/precommit | ||
| 1a29073 (-28) | OK | Manual generation works fine. | marcella | E-field restart and output (#3354) |
| e5fdd81 (-29) | OK | Manual generation works fine. | Frederick Stein | AS: Add truncated Coulomb potential |
| 0f64430 (-30) | Frederick Stein | AS: Perform second contraction step with FM instead of DBCSR | ||
| b977e33 (-31) | OK | Manual generation works fine. | Andreas Knüpfer | Fix format in benchmark input file |
| 10d5862 (-32) | OK | Manual generation works fine. | Ole Schütt | Manual: Add support for youtube videos |
| 0c0c0a7 (-33) | Matthias Krack | Update arch files | ||
| 1b0cf29 (-34) | Matthias Krack | Remove false warning | ||
| 2ed94b8 (-35) | OK | Manual generation works fine. | Frederick Stein | Remove BROYDEN_MIXING_NEW option (#3346) |
| 3204c26 (-36) | OK | Manual generation works fine. | Matthias Krack | Sync pseudopotential database files with cp2k-data repository |
| f529a54 (-37) | OK | Manual generation works fine. | Matthias Krack | Fix logic |
| bfb26d4 (-38) | Matthias Krack | Check first if file exists | ||
| 58e3e09 (-39) | OK | Manual generation works fine. | Cristian Le | fedora: Optimize builds (#3268) |
| 30f14bb (-40) | Matthias Krack | Update arch files | ||
| d886f95 (-41) | Matthias Krack | HDF5 rollback to version 1.14.2 | ||
| e659f8d (-42) | Matthias Krack | Update Darwin arch file for HDF5 | ||
| 1fff5d3 (-43) | Matthias Krack | Add libsz only if available | ||
| d9129d6 (-44) | Matthias Krack | HDF5 1.14.2 -> 1.14.3; use cmake | ||
| 18d5567 (-45) | Cristian Le | Update spack spglib | ||
| bc51660 (-46) | Cristian Le | Use upstream spglib interface | ||
| e73a9c7 (-47) | BelizSertcan | Improve element comparison in reftraj | ||
| 7e88900 (-48) | Rocco Meli | Upgrade to DLA-Future 0.4.0 | ||
| 0de0cc2 (-49) | OK | Manual generation works fine. | Matthias Krack | Change build type for spglib from Release to RelWithDebInfo |
| a9c8be5 (-50) | Matthias Krack | CMake 3.28.1 -> 3.29.0 | ||
| 330c21a (-51) | Mia Schambeck | Fix spectral function for evGW0 | ||
| e998838 (-52) | Taillefumier Mathieu | [PWDFT] Print the free energy (#3336) | ||
| f7c1873 (-53) | OK | Manual generation works fine. | Max Graml | BSE: Fix conventions |
| e3caab8 (-54) | OK | Manual generation works fine. | Ole Schütt | Adjust 5 regtests |
| 05e7fda (-55) | Max Graml | Add methods section for Bethe-Salpeter | ||
| 719f941 (-56) | Mathieu Taillefumier | [cmake] Fix a typo | ||
| ffcbeb7 (-57) | OK | Manual generation works fine. | dependabot[bot] | Bump black from 23.11.0 to 24.3.0 in /tools/precommit |
| 0cb0118 (-58) | Matthias Krack | Drop spglib in gcc8 test | ||
| c107214 (-59) | Matthias Krack | Disable SPGLIB tests | ||
| 2b5f929 (-60) | Matthias Krack | SPGLIB 1.16.2 -> 2.3.1 | ||
| aa4adac (-61) | OK | Manual generation works fine. | Hans Pabst | DBM: introduced OpenCL support (#3321) |
| b59d163 (-62) | Hans Pabst | Legacy build_dbcsr cleanup (#3319) | ||
| ae6dcbd (-63) | OK | Manual generation works fine. | Juerg Hutter | TDDFT State Following (#3320) |
| 14aa9ca (-64) | OK | Manual generation works fine. | Alfio Lazzaro | Update DBCSR |
| 4b070db (-65) | Hans Pabst | Offload: support OpenCL | ||
| 5f6c7e9 (-66) | OK | Manual generation works fine. | Matthias Krack | Tiled-MM v2.2 -> v2.3 |
| cebb65e (-67) | Matthias Krack | OpenBLAS 0.3.25 -> 0.3.26 | ||
| 5975982 (-68) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| 21952e7 (-69) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| 52048db (-70) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| 9f42ed8 (-71) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| 13b5917 (-72) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| ded7274 (-73) | OK | Manual generation works fine. | Hans Pabst | DBM: introduced command line options for miniapp and adjusted some code format |
| 990486a (-74) | OK | Manual generation works fine. | Ole Schütt | Fix deadlock in build_core_ppnl |
| 2814a74 (-75) | Ole Schütt | BSE: Fix conventions | ||
| 183cd10 (-76) | OK | Manual generation works fine. | Ole Schütt | Disable ELPA for tests/QS/regtest-almo-2/ion-pair.inp |
| 6a30819 (-77) | Max Graml | Bethe Salpeter equation for molecules (#3308) | ||
| cdee4f2 (-78) | Matthias Krack | Include SpLA lib explicitly | ||
| 8976884 (-79) | Juerg Hutter | Remove auto basis option for ADMM (#3307) | ||
| 2204749 (-80) | OK | Manual generation works fine. | marcella | bug fix in reading a repeated input keyword (#3304) |
| dca71f4 (-81) | OK | Manual generation works fine. | Juerg Hutter | Improve TDDFPT output for MD and state following (#3302) |
| 0833382 (-82) | OK | Manual generation works fine. | marcella | projection on reference in RTP (#3298) |
| dd7ddc2 (-83) | OK | Manual generation works fine. | Juerg Hutter | Bug fix tapering function for HFX LR (#3300) |
| 8b9dca2 (-84) | Andre Borrfors | fixed typo in density print key | ||
| 9dbc35b (-85) | BelizSertcan | option to change the unit of HFXLR cutoff radius (#3295) | ||
| 38a20dc (-86) | OK | Manual generation works fine. | Ole Schütt | Rename reference Graml2023 to Graml2024 |
| 7c94dfa (-87) | André Nyberg Borrfors | restructure E_DENSITY_CUBE printing procedure and default behavior (#3289) | ||
| 5d0137b (-88) | FAILED | Sphinx build failed | Hans Pabst | Fixed some typos in code comments and abort messages |
| 17b9f55 (-89) | Hans Pabst | Make use of SIMD directives | ||
| b664c11 (-90) | Hans Pabst | Various smaller fixes or improvements | ||
| 39d9274 (-91) | JWilhelm | update reference Graml2023 | ||
| de63a46 (-92) | JWilhelm | Adjust TEST_FILES for printing the GW eigenvalues for a reduced number of k-points | ||
| 622040b (-93) | JWilhelm | use k <-> -k symmetry to reduce k-points for GW DOS and LDOS | ||
| b765ff6 (-94) | Hans Pabst | Avoid invariant hash-calculation. | ||
| 904d571 (-95) | OK | Manual generation works fine. | Juerg Hutter | Primitives for MinBas expansion can be set in input (#3288) |
| 45cb7bc (-96) | OK | Manual generation works fine. | Andre Borrfors | add option to ignore core charge when printing density cube |
| 613b517 (-97) | OK | Manual generation works fine. | Ole Schütt | Manual: Update description of xc section |
| 39e565f (-98) | Ole Schütt | Manual: Set TOC maxdepth=2 in subfolder indexes | ||
| a608be7 (-99) | Ole Schütt | Stabilize tests/QS/regtest-almo-2/ion-pair.inp | ||
| 1242c8f (-100) | Ole Schütt | Increase ScaLAPACK default block size to 64 |
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Page last updated: 2024-05-01T23:10:30