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| Commit | Status | Summary | Author | Commit Message |
|---|---|---|---|---|
| 7ffa4e9 (0) | shoshijak | benchmarks/RPA: fix READMEs | ||
| 8e9f61f (-1) | shoshijak | benchmarks/RPA: fix benchmark name for 32 H2O | ||
| 688071a (-2) | Juerg Hutter | Scine interface (#730) | ||
| 922f2e1 (-3) | Matthias Krack | Undo change for realloc-lhs | ||
| 556f566 (-4) | Matthias Krack | Update time stamp | ||
| 11bf88e (-5) | Matthias Krack | Report realloc-lhs only as warning | ||
| 597fd47 (-6) | Ole Schütt | QS: Workarounds to allow for explicitly shaped force_thread array as needed for OMP REDUCTION | ||
| fe33886 (-7) | Ole Schütt | Docker: Fix REVISION in coverage report | ||
| cb3df64 (-8) | Ole Schütt | Docker: Upgrade lcov to make it GCC9 compatible | ||
| abc2907 (-9) | Ole Schütt | Conventions: Ignore -Wfunction-elimination | ||
| e16d7d6 (-10) | Ole Schütt | Adjust threshold for regtest-cdft-hirshfeld/HeH-cdft-3.inp | ||
| aff32c1 (-11) | Ole Schütt | Toolchain: Add LSAN suppression for dbcsr_tensor_types | ||
| f126dc7 (-12) | Ole Schütt | Toolchain: Update to GCC 9.2 | ||
| cf2ac32 (-13) | FAILED | Compilation failed. | Tiziano Müller | prettify: properly define our own logger |
| 98c53f2 (-14) | FAILED | Compilation failed. | Matthias Krack | Update convention suppression list for dumpdcd |
| 621ed3d (-15) | Matthias Krack | Move dumpdcd to motion | ||
| 735a482 (-16) | Matthias Krack | Move dumpdcd to motion | ||
| b76123b (-17) | Matthias Krack | Prettify dumpdcd and drop specific make target | ||
| 44fb419 (-18) | Matthias Krack | Update copyright | ||
| ce3b7e1 (-19) | Matthias Krack | Move dumpdcd to src | ||
| cf243b8 (-20) | FAILED | Compilation failed. | Juerg Hutter | Interface to GRRM17 code (#715) |
| 502ab3a (-21) | Tiziano Müller | tests: raise tolerance for SE/regtest-3-2/SiO2 | ||
| 0874cba (-22) | FAILED | Compilation failed. | Matthias Krack | Enable stress tensor with SCCS |
| 50b3b8a (-23) | Matthias Krack | Label debug output | ||
| 4f87de9 (-24) | Matthias Krack | Print current PS order | ||
| 188010d (-25) | FAILED | Compilation failed. | Juerg Hutter | Refactoring of TDDFPT, new sTDA Kernel (#712) |
| 5e58d94 (-26) | FAILED | Compilation failed. | Juerg Hutter | DOS (GPW/GAPW, xTB, Sirius) (#710) |
| 19acd32 (-27) | FAILED | Compilation failed. | Tiziano Müller | common/para_env: drop otherwise unused cp_para_env_update |
| b8d84a3 (-28) | Tiziano Müller | adapt to OO-style RNG type and drop unnecessary use of pointers | ||
| 9579ec3 (-29) | Tiziano Müller | common/parallel_rng_types: objectification and separate tests | ||
| 5190897 (-30) | Tiziano Müller | doxify: fix unnecessary drop of double semicolons | ||
| 7a9f316 (-31) | FAILED | Compilation failed. | Mathieu Taillefumier | Updated sirius to the latest official version. |
| 8a724e3 (-32) | FAILED | Compilation failed. | Juerg Hutter | Response properties and Harris functionals (#706) |
| 63f2e15 (-33) | FAILED | Compilation failed. | Juerg Hutter | OpenMP Refactoring |
| 99fd567 (-34) | OK | correct: 3204 / 3204; 23min | Ole Schütt | Docker: Automatically lookup merge sha in run_test_pr.sh |
| 27260ac (-35) | Ole Schütt | Black format minimax_to_fortran_source.py | ||
| 7464463 (-36) | Ole Schütt | update to 2020 | ||
| 5cf83a5 (-37) | OK | correct: 3204 / 3204; 23min | Ole Schütt | Increment CP2K development version number |
| e635599 (-38) | OK | correct: 3204 / 3204; 22min | Sergey Chulkov | Fix cp_fm_struct_double. Add missing INTENT statements |
| 2e6b691 (-39) | OK | correct: 3204 / 3204; 22min | Tiziano Müller | Makefile: re-use REVISION to allow override, warn user |
| 6e998e3 (-40) | OK | correct: 3204 / 3204; 22min | Patrick Seewald | fix prettify logging formatter (fixes #692) |
| 789b032 (-41) | OK | correct: 3204 / 3204; 22min | Sergey Chulkov | Fix GAPW TDDFPT (MattW) |
| 3ed042a (-42) | OK | correct: 3204 / 3204; 22min | Frederick Stein | ATOM: Fix allocation issue |
| e13e3ec (-43) | OK | correct: 3204 / 3204; 22min | Frederick Stein | ATOM: Bugfix semi-analytical exchange potential |
| d3394a2 (-44) | Frederick Stein | ATOM: Fix allocation bug | ||
| 2ade164 (-45) | Frederick Stein | ATOM: Improve comments and aborts in get_gauss_hermite_weights | ||
| 95f9544 (-46) | Frederick Stein | Tests: Accelerate regtests ATOM/regtest-pseudo | ||
| 5df80d3 (-47) | Frederick Stein | XC: Make routine in xc_sr_lda.F PURE | ||
| 63fac70 (-48) | Frederick Stein | Tests: Add regtests for semi-analytic integrals and longrange Exchange | ||
| ce3c2a2 (-49) | Frederick Stein | ATOM: Add longrange exchange integrals, Fix Bug for semi-analyti exchange integrals, make routines PURE | ||
| ac75381 (-50) | Frederick Stein | ATOM: Simplify analytic Coulomb/Exchange integrals, Make routines PURE | ||
| 05316c8 (-51) | Frederick Stein | Common: Use Fortran intrinsic Bessel functions, modernize bessel_lib.F | ||
| 4cdeb2f (-52) | OK | correct: 3200 / 3200; 22min | Sergey Chulkov | Fix an uninitialised variable |
| c633e5d (-53) | Sergey Chulkov | Fix printing molecular orbitals in MOLDEN format: | ||
| 8bc402c (-54) | OK | correct: 3200 / 3200; 22min | Ruben Staub | Enable odd number of electrons in S-ALMO |
| 1b8b36a (-55) | cschran | PINT: Change logger iteration level for correct force_eval output | ||
| d15fe60 (-56) | OK | correct: 3199 / 3199; 22min | Ole Schütt | Dashboard: Reformat according to black |
| 56122b2 (-57) | Ole Schütt | Dashboard: Remove issues column, it's brittle and unused | ||
| 9c34737 (-58) | OK | correct: 3199 / 3199; 22min | Ole Schütt | Adjust tolerance of QS/regtest-hfx/CH-hfx-md-2.inp |
| 300cada (-59) | OK | correct: 3199 / 3199; 22min | Patrick Seewald | Fix minimal arch file tester |
| 0f7c598 (-60) | OK | correct: 3199 / 3199; 22min | Matthias Krack | Undo arch file cleaning |
| 03e7fcd (-61) | Matthias Krack | Clean arch files | ||
| 0e9de5b (-62) | Matthias Krack | Update arch files | ||
| 0599695 (-63) | Matthias Krack | Strip control codes | ||
| 62f74d5 (-64) | Ole Schütt | Docker: Add python3-dev to formatting | ||
| ab677a4 (-65) | Patrick Seewald | Rollback to DBCSR 2.0.1 | ||
| 31ce44d (-66) | OK | correct: 3199 / 3199; 27min | Patrick Seewald | low-scaling RPA/GW: fix for memory leak |
| d9b2d88 (-67) | OK | correct: 3199 / 3199; 29min | Patrick Seewald | low-scaling RPA/GW: Various uninitialised variable / memory leak fixes |
| 97d20a2 (-68) | OK | correct: 3199 / 3199; 28min | Harald Forbert | HELIUM: speed up and prepare for different pair potentials |
| 7e40921 (-69) | shoshijak | benchmarks: add results on many nodes for DFT-LS and RPA | ||
| 4a9b0ec (-70) | OK | correct: 3199 / 3199; 28min | Patrick Seewald | Cubic scaling RPA/GW: different operators for RI metric |
| 2824b54 (-71) | Patrick Seewald | Enable GW within DBCSR tensor implementation of low-scaling RPA (#651) | ||
| abc627f (-72) | OK | correct: 3199 / 3199; 30min | abussy | XAS_TDP| Removed SYEVR diagonalization option (and all related code) |
| 73cb223 (-73) | abussy | XAS_TDP| 1) Switched to libint2 for 2-center RI integrals 2) Implemented RI metric for extra screening of exchange integrals | ||
| ac91b78 (-74) | Frederick Stein | Tests: Add Tests with range-separated Double-Hybrids | ||
| 44530c8 (-75) | Frederick Stein | XC: Add srLDA The code is based on the Code by Paola Gori-Giorgi (https://www.quantummatter.eu/source-codes-2, MULTIDETERMINANT EXCHANGE-CORRELATION LSD FUNCTIONAL AND POTENTIALS (ALL SPIN POLARIZATIONS, ALL DENSITIES)). I ported it to Fortran 2008 and improved its performance. | ||
| ea1ef40 (-76) | Frederick Stein | XC: Move calc_g and init_pw92 into fypp file This split prepares the addition of srLDA which is based on PW92. | ||
| 4a6b4eb (-77) | OK | correct: 3195 / 3195; 29min | Tiziano Müller | add Github Action workflow to create release tarball |
| e895437 (-78) | OK | correct: 3195 / 3195; 29min | Juerg Hutter | Refactoring of bibliography output (#667) |
| 7f55130 (-79) | OK | correct: 3195 / 3195; 31min | Tiziano Müller | toolchain: disable automatic build of reflapack |
| b633a00 (-80) | Patrick Seewald | prettify: report warnings with file name and line number | ||
| ea85a95 (-81) | Juerg Hutter | PP and MOLOPT basis sets for Lanthanides: Jun-Bo Lu et al. J. Chem. Theory Comput. 2019, 15, 11, 5987-5997 (#665) | ||
| 4594d24 (-82) | OK | correct: 3195 / 3195; 27min | Matthias Krack | Fix leak |
| 7aeb86b (-83) | OK | correct: 3195 / 3195; 28min | Matthias Krack | Use only realloc-lhs instead of realloc-lhs-all |
| 751739d (-84) | Matthias Krack | Remove obsolete arch file | ||
| 0d924dd (-85) | Matthias Krack | Add () | ||
| cfe75a9 (-86) | Matthias Krack | Check for getenforce command explicitly | ||
| 520bbb3 (-87) | Matthias Krack | Specify path to FFTW explicitly | ||
| 268c0ac (-88) | Matthias Krack | Ignore error from patch command with selinux | ||
| c4c3010 (-89) | Matthias Krack | Add compiler options for AVX512 | ||
| b0284a2 (-90) | Tiziano Müller | toolchain: do not error out on all LHS reallocs | ||
| 44fb5ab (-91) | Tiziano Müller | start: fix compilation with Intel with compiler_options intrinsic | ||
| 4bbeda1 (-92) | Tiziano Müller | regtesting: always set the CP2K_DATA_DIR env variable | ||
| bdc3ce7 (-93) | OK | correct: 3195 / 3195; 28min | Tiziano Müller | conventions: disable integer division warning for cp2k.F |
| 173a7df (-94) | Tiziano Müller | print compiler and compiler options with '-v/--version' | ||
| 1985206 (-95) | Tiziano Müller | cp2k_info: add 2019 in the copyright | ||
| d8e499f (-96) | OK | correct: 3195 / 3195; 27min | Tiziano Müller | pre-commit: reduce Python 2 AST compatibility to build_utils |
| 8b6dfd3 (-97) | Tiziano Müller | benchmarks: add release comparison script | ||
| e0a41d8 (-98) | OK | correct: 3195 / 3195; 28min | Tiziano Müller | fm: override auto-ncol_block for ELPA redist |
| 5267fe0 (-99) | Tiziano Müller | fm/redist: redist & cleanup ELPA case |
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Page last updated: 2020-01-13T10:40:12