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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 | ||
| bb6386f (-100) | Tiziano Müller | fm/elpa: write info about FM and redist if pre-check fails | ||
| 8e64f51 (-101) | Tiziano Müller | fm: add write_info routines to get distribution info | ||
| cfa49ca (-102) | Tiziano Müller | fm: factor out redist info and print for later retrieval | ||
| 32e6c13 (-103) | OK | correct: 3195 / 3195; 27min | Matthias Krack | Make sure that plumed is installed in lib and not lib64 |
| 8ec0f20 (-104) | Matthias Krack | Make sure that cmake finds the right compilers | ||
| 350ef5d (-105) | Frederick Stein | Libxc: Update link to list with functionals The old one didn't work anymore. | ||
| dd2c195 (-106) | OK | correct: 3195 / 3195; 27min | Matthias Krack | Write also checksum file for plumed |
| cd8a780 (-107) | OK | correct: 3195 / 3195; 27min | rybkinjr | initialize variable |
| 2f48ea3 (-108) | OK | correct: 3195 / 3195; 27min | abussy | Introduced libint_potential_type (to keep separated from hfx_potential_type) |
| c72dc3f (-109) | abussy | Added HFX regtests for identity potential | ||
| 57f80a6 (-110) | Patrick Seewald | Adapt tensor infrastructure to libint refactoring | ||
| c38db1d (-111) | abussy | 1) Minor refactoring of libint 2- and 3-centers integrals 2) Fixed 4-center identity potential if HFX | ||
| 54b179d (-112) | Matthias Krack | Try workaround for truncated line (cannot reproduce CI error locally) | ||
| e40bddf (-113) | Matthias Krack | Reduce line length | ||
| 1a46983 (-114) | Matthias Krack | Sync input for CUTOFF and MULTIGRID_CUTOFF | ||
| 21e0c18 (-115) | OK | correct: 3194 / 3194; 27min | Matthias Krack | Use libint 2.6.0 for PSI regtester |
| 53d1ec3 (-116) | Matthias Krack | Print reference grid number | ||
| 40b00f5 (-117) | shoshijak | benchmarks/QS: fix broken link and typos | ||
| 8241411 (-118) | shoshijak | benchmarks/README: add "how to obtain results" | ||
| 65f3824 (-119) | shoshijak | benchmarks/QS_DM_LS: add weak scaling results (Piz Daint, CSCS) | ||
| 64fba99 (-120) | shoshijak | benchmarks/READMEs: revert to ascii characters | ||
| 7123b0e (-121) | shoshijak | benchmarks/H2O-dft-ls: fix NREP and number of atoms | ||
| 7f65f3a (-122) | shoshijak | benchmarks: rename H2O-dft-ls.smaller to H2O-dft-ls.NREP2 | ||
| 02b65af (-123) | shoshijak | benchmarks: add Piz Daint results to RPA benchmarks | ||
| 6f4c060 (-124) | shoshijak | benchmarks: add RPA benchmark with 128 atoms | ||
| 865a940 (-125) | shoshijak | README: fix typo | ||
| 7a85a25 (-126) | shoshijak | benchmarks: curate and document | ||
| e8b61ce (-127) | Frederick Stein | PW: Bugfix gauss_damp | ||
| 42f2b12 (-128) | Frederick Stein | RPA: Introduce scaling factor | ||
| 4a2acb8 (-129) | OK | correct: 3194 / 3194; 38min | Tiziano Müller | prettify: make sure we prefer the included fprettify over any other |
| a698b45 (-130) | OK | correct: 3194 / 3194; 29min | Patrick Seewald | RPA k points: fixes for 3-center integrals |
| d11f433 (-131) | Patrick Seewald | QS tensors: update in CP2K tensor infrastructure | ||
| 924dffb (-132) | OK | correct: 3194 / 3194; 28min | Matthias Krack | Fix mapping bug for equivalent grids |
| ff4aae0 (-133) | Matthias Krack | Enable printout of grid info for non-local vdW grids | ||
| 1763b8f (-134) | OK | correct: 3194 / 3194; 27min | Tiziano Müller | (re-)run updated prettify |
| 4575164 (-135) | Tiziano Müller | pre-commit: exclude tools & submodules from multiple checks | ||
| ebd9002 (-136) | Tiziano Müller | prettify: factor out regex compilations | ||
| c107dbd (-137) | Tiziano Müller | prettify: run fprettify if file contains Fypp directives | ||
| d74bfc0 (-138) | Tiziano Müller | prettify: use StringIO instead TemporaryFile | ||
| 28c3246 (-139) | Tiziano Müller | prettify: update to fprettify v0.3.5 | ||
| e1a5952 (-140) | Tiziano Müller | prettify: modernize and simplify the code | ||
| e835aa6 (-141) | OK | correct: 3194 / 3194; 31min | Eisuke Kawashima | Unset executable flag [ci skip] |
| f2b8ecd (-142) | Tiziano Müller | pre-commit/analyze_src: only check src/, ignore inclusion guards with filelist | ||
| 836046e (-143) | OK | correct: 3194 / 3194; 27min | Patrick Seewald | Libint interface update |
| cb46e3b (-144) | Matthias Krack | Fix unit conversion for non-local vdW cutoff | ||
| 8164ea4 (-145) | OK | correct: 3194 / 3194; 27min | Juerg Hutter | Bug fix xTB geo_opt with Broyden mixing SCF (#631) |
| 04316ae (-146) | OK | correct: 3193 / 3193; 26min | Ole Schütt | Toolchain: Add install_requirements.sh |
| c265c9d (-147) | OK | correct: 3193 / 3193; 27min | Alfio Lazzaro | Update DBCSR to v2.0.1 |
| 960a970 (-148) | OK | correct: 3193 / 3193; 27min | Alfio Lazzaro | Update DBCSR to v2.0.0 |
| f8b8e68 (-149) | OK | correct: 3193 / 3193; 27min | Tiziano Müller | INSTALL.md: remove desc for unused __HAS_NO_OMP_3 |
| 7b22d05 (-150) | Tiziano Müller | drop __HAS_NO_MPI_MOD since we do not support F77 anymore | ||
| c0d078b (-151) | OK | correct: 3193 / 3193; 26min | Simon Pintarelli | remove PYTHON2 flag from SIRIUS cmake |
| 30a4618 (-152) | FAILED | correct: 3192 / 3193; failed: 1; 27min | cschran | adjust tolerance |
| e10b2e7 (-153) | OK | correct: 3193 / 3193; 26min | Matthias Krack | Update Intel arch files |
| 78cea8e (-154) | OK | correct: 3193 / 3193; 27min | cschran | HELIUM: Performance improvement for worm algorithm |
| 6888e07 (-155) | OK | correct: 3193 / 3193; 27min | Matthias Krack | Make unit specification case insensitive (bug #618) |
| a3001e5 (-156) | OK | correct: 3193 / 3193; 27min | Tiziano Müller | toolchain/spfft: fix generated LDFLAGS for non-cuda build |
| c5f1b0e (-157) | Juerg Hutter | Use consistent LDA correlation functional with vdW-DFT (#613) | ||
| 027f7c7 (-158) | OK | correct: 3193 / 3193; 27min | Hans Pabst | Modernized array_sort and covered one more special case (#610) |
| 5d08422 (-159) | Hans Pabst | Fixed a number of typos (#609) | ||
| 022682c (-160) | Juerg Hutter | Linres code: avoid dropping response density matrix blocks (#612) | ||
| 9e6d9c0 (-161) | OK | correct: 3193 / 3193; 26min | Tiziano Müller | toolchain/fftw: set PKG_CONFIG_PATH/FFTW_ROOT properly and export them |
| 7766285 (-162) | OK | correct: 3193 / 3193; 26min | Frederick Stein | Data: Add cc basis sets |
| 06e370e (-163) | Patrick Seewald | DBCSR update | ||
| 1560e87 (-164) | abussy | XAS_TDP| Fix pbc-shortrange regtest to include proper physics (previously no long-range LDA_X) | ||
| 64a9971 (-165) | abussy | XAS_TDP| 1) Adaptative memory management in the projection of the density (to never run out) 2) Added general rule for the derivative of the Legendre polynomials for high l | ||
| 689f374 (-166) | abussy | XAS_TDP| Added EPS_FILTER parameters for DBCSR matrix multiplications | ||
| dbebbfc (-167) | Ole Schütt | Docker: Update AiiDA test to pytest | ||
| abbbcaa (-168) | Ole Schütt | Docker: Update AiiDA test to Python3 | ||
| 03179a6 (-169) | Ole Schütt | Toolchain: Do not clear rpath of SpFFT library | ||
| e6becc3 (-170) | Frederick Stein | Improvement of KIND input section (#600) | ||
| 32af40a (-171) | OK | correct: 3193 / 3193; 28min | Taillefumier Mathieu | SIRIUS: Update to version 6.4.1, add stress tensor, SpFFT, and more tests. |
| ac3b4f3 (-172) | OK | correct: 3193 / 3193; 27min | Ole Schütt | Docker: Fix scaling test |
| 9f36dfa (-173) | Ole Schütt | Docker: Add DOCKER env variable, e.g. for 'sudo docker' | ||
| ab4c7a9 (-174) | OK | correct: 3193 / 3193; 28min | Ole Schütt | Adjust tolerance of SE/regtest-3-3/H2O-4.inp |
| 266be5e (-175) | shoshijak | benchmarks, tests: link to dashboard, performance measurements | ||
| 34fb58d (-176) | shoshijak | tests: Remove redundant and trivial READMEs | ||
| 5e9b32b (-177) | shoshijak | Add src/README.md with a link to the code structure description | ||
| 590ef8e (-178) | shoshijak | tests: Add and touch up READMEs | ||
| 9f0cb0d (-179) | shoshijak | Add benchmarks/ folder, move benchmarks from tests/ | ||
| 3015ca0 (-180) | shoshijak | benchmark/H2O-dft-ls: add a 1-node version of the benchmark | ||
| 42bea7c (-181) | Hans Pabst | LIBXSMM 1.14 (#595) | ||
| a515b01 (-182) | OK | correct: 3193 / 3193; 28min | Ole Schütt | Dashboard: Remove defunct Swan testers |
| 024f053 (-183) | OK | correct: 3193 / 3193; 28min | Ole Schütt | Dashboard: Remove opt5 testers |
| 3d1133d (-184) | abussy | XAS_TDP| Changed external RI_XAS basis regtest from HF to LDA (such that libint compiled with maxl 4 runs) | ||
| 34e94c6 (-185) | OK | correct: 3193 / 3193; 28min | Ole Schütt | Plumed: Add ISO_C_BINDING interface |
| c7d4e6c (-186) | Ole Schütt | Toolchain: Add Plumed2 | ||
| dd13ebc (-187) | OK | correct: 3193 / 3193; 45min | Juerg Hutter | Finite difference for Linres Kernels (#591) |
| cfb5777 (-188) | OK | correct: 3192 / 3192; 29min | rybkinjr | bug fix in RPA RSE |
| 47c55e3 (-189) | OK | correct: 3192 / 3192; 29min | abussy | XAS_TDP| Performance refactoring of GGA kernel integration |
| 5009f88 (-190) | abussy | XAS_TDP| Set regtests to ENERGY RUN_TYPE + made !$OMP CRITICAL named section compatible with intel compilers | ||
| a957e65 (-191) | OK | correct: 3192 / 3192; 31min | abussy | XAS_TDP| Added EPS_PGF_XAS keyword to define basis function radii independently from ground state calculation. |
| cf644c8 (-192) | abussy | XAS_TDP| Added ENERGY_RANGE keyword in diagonalization to only compute energies in a given window. Added SYEVR warning due to instability. | ||
| e01c96e (-193) | abussy | XAS_TDP| 1) Refactoring speed of light into common/physcon.F 2) Clean-up | ||
| 2eb5016 (-194) | abussy | XAS_TDP| Updated documentation + regtests + general clean-up | ||
| b5f1812 (-195) | abussy | XAS_TDP| Enabled printing of PDOS and CUBES for LR-orbitals, also from a restart file | ||
| f1cd4a3 (-196) | abussy | XAS_TDP| Bug fixes | ||
| f224986 (-197) | abussy | XAS_TDP| Made ADMM compatible (no XC correction) | ||
| 9319f59 (-198) | abussy | XAS_TDP| Added option of doing stendard DFT (i.e. without kernel) | ||
| e2f7194 (-199) | abussy | XAS_TDP| Added electronic quadrupole oscillator strengths | ||
| d37ed58 (-200) | abussy | XAS_TDP| Enabled GGA xc-functional level kernel | ||
| d9fc7e3 (-201) | abussy | XAS_TDP| Major performance related refacoring | ||
| 84554dc (-202) | abussy | XAS_TDP| Added truncated Coulomb operator for exact exchange | ||
| e9fe9b8 (-203) | abussy | XAS_TDP| Minor changes in density projection | ||
| fda0f31 (-204) | abussy | XAS_TDP| Improved load balance in o3c Coulomb integrals | ||
| f78f626 (-205) | abussy | XAS_TDP| Generalized for open-shell UKS and ROKS | ||
| ac40d9b (-206) | abussy | XAS_TDP| Full TDDFT refactorization: stop using iterative sqrt and inverse for matrix | ||
| af9eff1 (-207) | abussy | XAS_TDP| Reorganized input keywords for clarity + enable all LDA LIBXC functionals | ||
| e1f9221 (-208) | abussy | XAS_TDP| SOC performance refactoring + SOC oscillator strengths | ||
| f538d00 (-209) | abussy | XAS_TDP| New N_EXCITED keyword to define how many excitation energies to compute/keep + some refactorization | ||
| 4cee207 (-210) | abussy | XAS_TDP| Added SOC based on quasi-degenerate-perturbation-theory (QDPT) | ||
| e6dc58b (-211) | abussy | XAS_TDP| Full TDDFT reformulated as an Hermitian eigenvalue problem | ||
| 4a0be9a (-212) | abussy | XAS_TDP| 1) Print spectral information in external file 2) Made all XAS_TDP eigenvalue problem matrices symmetric by using the Q projector | ||
| 55b1c80 (-213) | abussy | XAS_TDP| Exchange and Coulomb kernels + singlet/triplet excitations | ||
| f06e697 (-214) | abussy | XAS_TDP|Added RI Coulomb kernel matrix + some refactorization | ||
| fe95577 (-215) | abussy | XAS_TDP|Added routines to solve the non-hermitian problem by full diagonalization + first step towards RI treatment of Coulomb and exchagne kernel | ||
| e412bb3 (-216) | abussy | XAS_TDP|Restricted to Tamm Dancoff with full diagonalization and dipole oscillator strength | ||
| 4b9df4b (-217) | abussy | XAS_TDP| 1) Creation of XAS_TDP input section and related keywords 2) Donor state identification among (potentially localized) core MOs | ||
| c67de69 (-218) | OK | correct: 3181 / 3181; 33min | Matthias Krack | Move to Intel compiler version 19.0.4.243 |
| b7e6611 (-219) | Tiziano Müller | docker: leverage Git to run formatting checks only on changed files | ||
| 7c29629 (-220) | Tiziano Müller | pre-commit-config: add doxify config | ||
| 00994b2 (-221) | Tiziano Müller | doxify: cleanup scripts | ||
| 4c5ad5b (-222) | Tiziano Müller | add make target and pre-commit hook to regenerate data files | ||
| 25c99fb (-223) | Tiziano Müller | conventions&pre-commit: implement and use suppressions for analyze_src | ||
| f43ba16 (-224) | Tiziano Müller | tools/conventions: exclude git submodules in analyze_src | ||
| 0c20774 (-225) | OK | correct: 3181 / 3181; 27min | Tiziano Müller | input: fix off-by-one mistake |
| 5eeec4c (-226) | Tiziano Müller | input_parsing: generate meaningful error message when parsing reals | ||
| 68cf35c (-227) | FAILED | correct: 3180 / 3181; failed: 1; 27min | Juerg Hutter | Calculate molecular electric moments (#569) |
| 2ce936a (-228) | OK | correct: 3180 / 3180; 27min | Ole Schütt | Refactor array_sort.fypp |
| a55d878 (-229) | OK | correct: 3180 / 3180; 29min | Frederick Stein | Tests: Fix threshold QS/regtest-mp2-stress/H2O-stress_an.inp |
| 54f07ad (-230) | Frederick Stein | Tests: Fix thresholds MP2/RPA | ||
| dcce26e (-231) | FAILED | correct: 3179 / 3180; wrong: 1; 30min | Frederick Stein | Tests: Fix threshold, Accelerate double hybrids |
| b5dc086 (-232) | Frederick Stein | Tests: Reduce execution time of MP2/RPA/GW regtests further | ||
| 0834267 (-233) | Frederick Stein | tests: Reduce runtime QS/regtest-mp2-grad/O2_dyn_mme.inp | ||
| 79ad582 (-234) | Frederick Stein | Tests: Increases tolerances of some regtests | ||
| 1cc631c (-235) | Frederick Stein | Tests: Accelerate regtests MP2/RPA/GW | ||
| 8deed12 (-236) | Frederick Stein | Fix typo | ||
| 8eb0e18 (-237) | Frederick Stein | Make pretty | ||
| 455467d (-238) | Frederick Stein | WFC: Fix false col_global sum bug for SVD After calculating the 2c integrals, we perform an eigenvalue decomposition in parallel in groups. Due to numerical issues, there will be a different number between the different subgroups of positive eigenvalues leading to bugs in the MP2 and RPA code. | ||
| 929405a (-239) | Frederick Stein | WFC: Simplify and refactor mp2_ri_2c | ||
| 0402808 (-240) | Frederick Stein | WFC: Split mp2_integrals.F | ||
| f66fdbb (-241) | Frederick Stein | MP2: Split and Refactor mp2_gpw.F, add lr potential | ||
| 6bbc344 (-242) | Frederick Stein | WFC: Move preparation for GPW to integration routines and reorder routines. | ||
| 293be8a (-243) | Frederick Stein | RPA: Move regtests for kpoints to cubic scaling (like with GW) | ||
| 1814088 (-244) | Frederick Stein | WFC: Coulomb metric as default for RI_METRIC without IM_TIME, Cleanup | ||
| 229a9cc (-245) | Frederick Stein | WFC: Bugfix MME | ||
| 106ce9c (-246) | Frederick Stein | WFC: Split Test directory regtest-wfc-lr | ||
| 804d45a (-247) | Frederick Stein | WFC: Change interface in mp2_eri.F | ||
| 7290c43 (-248) | Frederick Stein | WFC: Add MME integrals for longrange | ||
| c36efa6 (-249) | Frederick Stein | MP2/RPA: Add longrange potential | ||
| 1b19bdf (-250) | Frederick Stein | Tests: Remove regtest-ri-rpa/RI_RPA_H2O_im_time_minimax | ||
| 0a87912 (-251) | Frederick Stein | MP2/RPA: Added SVD as alternative for Cholesky | ||
| 5566d17 (-252) | OK | correct: 3165 / 3165; 28min | Ole Schütt | Create package pw_env |
| cf24814 (-253) | OK | correct: 3165 / 3165; 29min | Ronald Cohen | Update input_cp2k_dft.F |
| 74ef05b (-254) | OK | correct: 3165 / 3165; 28min | Juerg Hutter | vdW-DF functionals data files (#559) |
| 70544ca (-255) | OK | correct: 3165 / 3165; 29min | Juerg Hutter | Refactoring of molecular states, spin polarization for molecular dipoles (#558) |
| 2cd413e (-256) | FAILED | Compilation failed. | Patrick Seewald | Cubic scaling RPA: group sizes no longer needed in input (#553) |
| 6d0e192 (-257) | OK | correct: 3163 / 3163; 32min | Matthias Krack | Update reference value |
| 509d6eb (-258) | Matthias Krack | Stabilize SE h2o_vib test numerically | ||
| 43f50e2 (-259) | OK | correct: 3163 / 3163; 29min | cschran | HELIUM: Fix copyright banner |
| e0f35b5 (-260) | cschran | HELIUM: Fix unused dummy arguments | ||
| f88c4c6 (-261) | cschran | HELIUM: Fix conversion error | ||
| 67dafef (-262) | cschran | HELIUM: Correct worm regtests | ||
| 37f251d (-263) | cschran | HELIUM: Restore old init to conserve Ceperly regtests | ||
| 3ffad99 (-264) | cschran | HELIUM: Correct energy/force and plength average | ||
| a7b22e4 (-265) | cschran | HELIUM: Correct acceptance ratio | ||
| 675757b (-266) | cschran | HELIUM: Print correct MC statistics | ||
| b5dbac1 (-267) | cschran | HELIUM: Remove total action routines from testing | ||
| 1b6d4c9 (-268) | cschran | HELIUM: Clean up included old parts of code | ||
| 01ee180 (-269) | cschran | HELIUM: Clean up included old parts of code | ||
| 84e78a3 (-270) | cschran | HELIUM: Add Felix Uhl [fuhl] credit | ||
| 1cbdb02 (-271) | cschran | HELIUM: Add keywords for worm move control | ||
| e7023df (-272) | cschran | HELIUM: Forward in memory path construct | ||
| 4dc9290 (-273) | cschran | HELIUM: pretty | ||
| d22b847 (-274) | cschran | HELIUM: helium_update_coord_system public | ||
| 0c9187e (-275) | cschran | HELIUM: Fix droplet radius for solute-He | ||
| f9e06c9 (-276) | cschran | HELIUM: Canonical worm [fuhl] and cleanup+improv [cschran] | ||
| beaa17b (-277) | FAILED | Compilation failed. | Ole Schütt | Prettify |
| b97225a (-278) | Ole Schütt | Docker: Use git reset instead of checkout | ||
| c27c7b5 (-279) | FAILED | Compilation failed. | Ole Schütt | Adjust tolerance of CH-hfx-md.inp |
| e35496b (-280) | FAILED | Compilation failed. | Juerg Hutter | Add more regtests for polarizability debug (#552) |
| f34d7e4 (-281) | OK | correct: 3160 / 3160; 42min | Juerg Hutter | Vib analysis non-distributed |
| 834f4c2 (-282) | Juerg Hutter | vdW-DF type functionals: renaming, update of LDA functionals, some new regtests (suggestion by Per Hyldgaard) | ||
| 7863fcd (-283) | Juerg Hutter | Debug using finite field differences for dipole and polarizability. … (#549) | ||
| c5227fa (-284) | OK | correct: 3151 / 3151; 33min | Juerg Hutter | Local energy/stress fields (partial implementation) (#548) |
| 92a3810 (-285) | OK | correct: 3151 / 3151; 29min | Ole Schütt | Docker: Fix AiiDA test |
| 6900201 (-286) | OK | correct: 3151 / 3151; 29min | Juerg Hutter | Local energy code, local stress not yet working (#543) |
| 9891594 (-287) | OK | correct: 3149 / 3149; 33min | Tiziano Müller | prettify: do not reformat stmts used as procedures |
| 033e76a (-288) | Tiziano Müller | prettify: cleanup the regex to make them maintainable | ||
| 063b12d (-289) | Tiziano Müller | pre-commit: use the Black formatter for Python code | ||
| e6a703c (-290) | Tiziano Müller | pre-commit: call analyze_src on relevant files | ||
| 3a19a99 (-291) | Tiziano Müller | tools/conventions: simplify args for analyze_src | ||
| d48d7ed (-292) | Tiziano Müller | tools/conventions: remove leftover suppressions from cp2k_shell refactoring | ||
| 0998941 (-293) | Tiziano Müller | test_conventions: set useful bash safety options and be verbose about it | ||
| ec9fa5d (-294) | Tiziano Müller | tools/conventions: make all scripts py3 compatible | ||
| 834273b (-295) | cschran | PINT: regtest cleanup | ||
| 6967d0f (-296) | cschran | PINT: Add striding regtest | ||
| 77d3599 (-297) | cschran | PINT: Improve description of coupling | ||
| 0b72603 (-298) | cschran | PINT: Added direct coupling of solvent to fewer solute beads | ||
| d83ef15 (-299) | cschran | PINT: Pretty imag. time striding + comments | ||
| 2e6ac99 (-300) | cschran | PINT: Multiple-time striding in imaginary time to couple PIMD solute to fewer PIMC solvent beads | ||
| ae9949d (-301) | Tiziano Müller | Makefile: write git-ref file to track git revision | ||
| 86c1134 (-302) | Tiziano Müller | tools: make get_revision_number parse git revision standalone | ||
| 4c7b1a4 (-303) | cschran | Pretty | ||
| 4b0fe39 (-304) | cschran | Prevent calculation of HeHe for only one helium | ||
| 98a0cf8 (-305) | cschran | PINT: corrected helium RDFs | ||
| 87d91fc (-306) | OK | correct: 3148 / 3148; 27min | Ole Schütt | Remove support for compilers without preprocessor |
| 6c36c51 (-307) | Ole Schütt | Remove stale arch files | ||
| 32f68ef (-308) | OK | correct: 3148 / 3148; 27min | Joost VandeVondele | Benchmark: STMV for xTB using LS (#534) |
| 9f58d81 (-309) | OK | correct: 3148 / 3148; 27min | rybkinjr | typo and OMP bug |
| a4791e5 (-310) | OK | correct: 3148 / 3148; 28min | Tiziano Müller | preprocessor: remove superfluous CPASSERT shadowing informative messages |
| bf104a6 (-311) | OK | correct: 3148 / 3148; 28min | Juerg Hutter | Replace d3_cnumber_bcast by optimised dcnum_distribution (#530) |
| 4bb88ab (-312) | Ole Schütt | Dashboard: Fix issue fetching and empty recent list | ||
| 0fe67d9 (-313) | OK | correct: 3148 / 3148; 28min | Ole Schütt | Refactor dict.F into hash_map.fypp |
| ffcdaa6 (-314) | OK | correct: 3148 / 3148; 29min | Tiziano Müller | manual: document how to specify units and how they behave |
| 3d37343 (-315) | Tiziano Müller | manual/cp2k_input.xsl: replace deprecated tags | ||
| 657966d (-316) | Tiziano Müller | tools/manual: make SAXON path overrideable | ||
| 2fba3c9 (-317) | Tiziano Müller | drop --html-manual option | ||
| 426263c (-318) | FAILED | correct: 3147 / 3148; wrong: 1; 28min | Alfio Lazzaro | String declaration before public definition to make CCE happy |
| f82b7a7 (-319) | OK | correct: 3148 / 3148; 28min | rybkinjr | copyright banner has been risen high |
| 1794785 (-320) | rybkinjr | omp conventions | ||
| da748e8 (-321) | rybkinjr | debug OMP | ||
| f36d5f4 (-322) | rybkinjr | added the actual file | ||
| 1e6dd03 (-323) | rybkinjr | singles correction (RSE) to RPA | ||
| afd7d03 (-324) | OK | correct: 3146 / 3146; 31min | Juerg Hutter | Interface to GRRM14 code (#522) |
| 1168b53 (-325) | Alfio Lazzaro | Remove variables used before they are deefined (CCE diagnostic) | ||
| 7153351 (-326) | OK | correct: 3144 / 3144; 28min | cschran | Pint: Fixed position init for centroid constraints + adjusted regtest values |
| 5ffd82a (-327) | OK | correct: 3144 / 3144; 28min | Ole Schütt | Docker: Make scaling test less noisy and reduce threshold to 15% |
| ff7806a (-328) | Ole Schütt | Remove JSON-Fortran | ||
| 5955911 (-329) | Ole Schütt | Remove unused atom_read_upf_json | ||
| 3d57b3a (-330) | Ole Schütt | Prettify sirius_interface.F | ||
| 619b22f (-331) | OK | correct: 3144 / 3144; 28min | cschran | Pint: conserve nose regtests |
| bbc5c09 (-332) | cschran | Pint: pretty | ||
| b70f537 (-333) | cschran | Pint: Fix memory leak for centroid constraints | ||
| 7f3c9bc (-334) | cschran | Pint: Fix run without constraints | ||
| c83fa4e (-335) | cschran | Added centroid constraints for PINT runs | ||
| ac91bc3 (-336) | OK | correct: 3142 / 3142; 28min | Ole Schütt | Docker: Make test_ase.sh, test_i-pi.sh, and test_aiida.sh less noisy |
| c1518d5 (-337) | Ole Schütt | Shell: Fix crash on exit | ||
| 287683d (-338) | Ole Schütt | Docker: Check for unraisable exception in test_ase.sh | ||
| fcf555a (-339) | OK | correct: 3142 / 3142; 28min | Ole Schütt | Shell: Fix conventions |
| 8228f8c (-340) | Ole Schütt | Shell: Add RUN command | ||
| 929ccb9 (-341) | Ole Schütt | Shell: Complete refactoring | ||
| 1408a2b (-342) | Ole Schütt | Machine: Remove m_getarg and m_iargc | ||
| 663bb56 (-343) | Ole Schütt | Shell: Merge cp2k_shell into cp2k binary | ||
| 03ed4d2 (-344) | OK | correct: 3142 / 3142; 28min | Ole Schütt | Workaround for false gfortran warning |
| 2825855 (-345) | OK | correct: 3142 / 3142; 31min | Patrick Seewald | update DBCSR to v2.0.0-rc3 |
| bd7f48b (-346) | Patrick Seewald | Cubic RPA: more timing info | ||
| b1b7780 (-347) | Patrick Seewald | Cubic RPA: simplify implementation of memory cut | ||
| 2810e19 (-348) | OK | correct: 3142 / 3142; 31min | Ole Schütt | Adjust tolerance of H2O_tddfpt-t-1.inp and NO_tddfpt-t-1.inp |
| 19753a0 (-349) | OK | correct: 3142 / 3142; 28min | Patrick Seewald | toolchain: updating libint to v2.6.0 (#502) |
| 60fec48 (-350) | OK | correct: 3142 / 3142; 28min | Tiziano Müller | toolchain: ensure pkg name consistency in blas & libint |
| f4b239e (-351) | OK | correct: 3142 / 3142; 28min | Juerg Hutter | Atom PP code: NLCC options added (#507) |
| 95014e7 (-352) | OK | correct: 3141 / 3141; 28min | Ole Schütt | Manual: Removing null chars from XML before running saxon |
| 1ffd615 (-353) | Ole Schütt | Docker: Returning to rsync --checksum | ||
| e4cf6be (-354) | OK | correct: 3141 / 3141; 28min | Ole Schütt | Dashboard: Add spam protection |
| a20a5e0 (-355) | Ole Schütt | Dashboard: Add protection against huge reports | ||
| 4d81104 (-356) | FAILED | correct: 3140 / 3141; failed: 1; 32min | Matthias Krack | Move to libint 2.5.0 |
| dbc49d1 (-357) | Matthias Krack | Move to ELPA 2019.05.001 | ||
| 918ccc2 (-358) | Matthias Krack | Move to ELPA 2019.05.001 | ||
| 45296f5 (-359) | Matthias Krack | Move to ELPA 2019.05.001 | ||
| 8331962 (-360) | Matthias Krack | Move to ELPA 2019.05.001 | ||
| 94ab488 (-361) | Tiziano Müller | toolchain: bump ELPA to 2019.05.001 | ||
| a2026b7 (-362) | Tiziano Müller | fm: switch to new ELPA API | ||
| b31d93d (-363) | Tiziano Müller | toolchain: bump SIRIUS to 6.3.0 | ||
| 5108e99 (-364) | Tiziano Müller | tests/SIRIUS: NGRIDK was renamed AGAIN, now to K_GRID | ||
| 2f24ee6 (-365) | Tiziano Müller | tests/SIRIUS: forces are not supported together with SO coupling | ||
| 589af2b (-366) | Tiziano Müller | sirius_interface: prettify the rest of the file | ||
| c82ac82 (-367) | Tiziano Müller | sirius_interface: respect whether force calculation is requested | ||
| d8041bb (-368) | Tiziano Müller | force_env_calc_energy_force: fix typo in documentation | ||
| 31606e2 (-369) | Tiziano Müller | toolchain: bump CMake to 3.15.1 | ||
| 235a516 (-370) | Tiziano Müller | toolchain: bump OpenBLAS to 0.3.6, disable AVX512 | ||
| cfeaaad (-371) | OK | correct: 3141 / 3141; 28min | Hans Pabst | Set xflag for Python/Shell scripts w/ shebang, removed trailing wspace/tabs and 'tools/mic' (#499) |
| 004f0d6 (-372) | OK | correct: 3141 / 3141; 27min | Rustam Z. Khaliullin | Adjust tolerance in QS/regtest-rel/h2o-1.inp |
| 38a7112 (-373) | OK | correct: 3141 / 3141; 32min | Rustam Z. Khaliullin | Fix the problem of interdependent optional arguments in construct_domain_preconditioner |
| 8a9ee68 (-374) | OK | correct: 3141 / 3141; 30min | Matthias Krack | Use PLUMED 2.5.2 for regtests |
| 7f64bd0 (-375) | Matthias Krack | Use PLUMED 2.5.2 for regtests | ||
| c8d8aeb (-376) | OK | correct: 3141 / 3141; 27min | Ole Schütt | Adjust tolerance of CH3-BP-NO_CORR_GAPW.inp and OF_gapw_all_lsd_LB.inp |
| 0e3390d (-377) | OK | correct: 3141 / 3141; 31min | Ole Schütt | Adjust tolerance of CH3-BP-NO_CORR_GAPW.inp |
| 6fc0225 (-378) | FAILED | correct: 3140 / 3141; failed: 1; 35min | abussy | Added regtests for ADMM without DFT correction |
| ecb3bba (-379) | abussy | Enabled GAPW together with ADMM withouht DFT exchange correction | ||
| 93c0d98 (-380) | OK | correct: 3139 / 3139; 32min | Patrick Seewald | eri_mme: forgot to register new tests in TEST_FILES (#492) |
| 94bf1de (-381) | OK | correct: 3137 / 3137; 27min | Ole Schütt | Dashboard: Ignore redundant plot points |
| 44e896e (-382) | OK | correct: 3137 / 3137; 30min | Robert Schade | dashboard: added entry for fft-fpga emulation on Noctua of PC2. |
| ff541f3 (-383) | OK | correct: 3137 / 3137; 29min | Patrick Seewald | qs_3c_tensors: avoid qs_env dependency for distribution routines (#489) |
| 8139c36 (-384) | OK | correct: 3137 / 3137; 30min | Patrick Seewald | hfx: some refactoring of integrate_four_center (#488) |
| 4adbcf0 (-385) | OK | correct: 3137 / 3137; 27min | Ole Schütt | Docker: Fix install_aiida.sh |
| 5571166 (-386) | Ole Schütt | Docker: Switch to default rsync algorithm | ||
| 652aa37 (-387) | Ole Schütt | Docker: Slim down install_basics.sh | ||
| 7345477 (-388) | OK | correct: 3137 / 3137; 29min | Patrick Seewald | qs_3c_tensors: moving types to a separate module (#485) |
| 4f740b7 (-389) | OK | correct: 3137 / 3137; 31min | Ole Schütt | NEGF: Touch up docu |
| 2536313 (-390) | Sergey Chulkov | Fix minimal arch-file regression tests | ||
| c94a8d0 (-391) | OK | correct: 3137 / 3137; 27min | Patrick Seewald | qs_3c_tensors: refactoring in terms of 2-center procedures. (#483) |
| b9f3b17 (-392) | OK | correct: 3137 / 3137; 28min | Tiziano Müller | convert clear io-related IFs from "mepos == 0" to "ionode" |
| 8b7ed92 (-393) | Tiziano Müller | replace "mepos == source" by already present "ionode" | ||
| 4ed4baa (-394) | OK | correct: 3137 / 3137; 29min | Ole Schütt | NEGF: Fix false alert in GCC<=6 |
| c638a72 (-395) | OK | correct: 3137 / 3137; 33min | Arjun | Fpga interface for pw fft computations (#410) |
| 6ca418c (-396) | OK | correct: 3137 / 3137; 39min | Patrick Seewald | more accurate default SUM_PRECISION for eri_mme method (#479) |
| 7cf7f3f (-397) | OK | correct: 3137 / 3137; 31min | Patrick Seewald | qs_3c_tensors: fix hardcoded basis sets (#478) |
| dba3465 (-398) | FAILED | correct: 3136 / 3137; wrong: 1; 32min | Matthias Krack | Move to libxsmm 1.13 |
| 380f6e0 (-399) | Hans Pabst | LIBXSMM 1.13 (#475) | ||
| 7e3d480 (-400) | OK | correct: 3137 / 3137; 30min | Juerg Hutter | Remove CPASSERT (#474) |
| d1f014f (-401) | OK | correct: 3137 / 3137; 32min | Sergey Chulkov | Set up a NEGF calculation using a single force environment |
| 9bfbf9c (-402) | OK | correct: 3135 / 3135; 30min | Matthias Krack | Move Intel regtester to libint 2.5.0 |
| a55c4e4 (-403) | OK | correct: 3135 / 3135; 26min | Ole Schütt | Dashboard: Skip plot if no visible curve exists |
| 91d2391 (-404) | OK | correct: 3132 / 3135; new: 3; 26min | Matthias Krack | Update GNU arch files (libint 2.5.0) |
| f0ceb76 (-405) | Matthias Krack | Print CPUID if available | ||
| 1325aee (-406) | Hans Pabst | Complement PR #425 and fix to CPUID-select ELPA-kernel | ||
| 74c8e9e (-407) | Patrick Seewald | qs_3c_tensors module (#463) | ||
| 5c2ec8b (-408) | Ole Schütt | Toolchain: Download all non-Github dependency from cp2k.org | ||
| 3e58b4d (-409) | shoshijak | toolchain: add option to compile DBCSR for NVIDIA's V100 | ||
| 31b514a (-410) | shoshijak | INSTALL.md: Fix typos | ||
| 420493e (-411) | Alfio Lazzaro | Update DBCSR to v2.0.0.rc2 | ||
| 2bb12e7 (-412) | Alfio Lazzaro | Bump DBCSR to v2.0.0-rc1 | ||
| ecc24e6 (-413) | Alfio Lazzaro | Remove CXXOMPFLAGS from toolchain | ||
| e968d0d (-414) | Alfio Lazzaro | Remove CXXOMPFLAGS from arch files | ||
| 82bf4f3 (-415) | Alfio Lazzaro | Update DBCSR | ||
| 88b0a72 (-416) | Alfio Lazzaro | Update DBCSR | ||
| 63d15d1 (-417) | Alfio Lazzaro | Update DBCSR | ||
| b8ecf7c (-418) | Alfio Lazzaro | Restore cluster distribution sizes | ||
| b34fab7 (-419) | Alfio Lazzaro | Fix dbcsr acc calls | ||
| a2ccf2d (-420) | Alfio Lazzaro | pretty | ||
| 41bc6f9 (-421) | Alfio Lazzaro | Update DBCSR | ||
| f160f63 (-422) | Alfio Lazzaro | Add timers | ||
| 5076444 (-423) | Ilia Sivkov | finished changin cp2k for dbcsr 2.0 | ||
| d368b92 (-424) | Ilia Sivkov | porting dbcsr to cp2k | ||
| bc5e252 (-425) | Ole Schütt | Dashboard: Add cuda-pascal test | ||
| 0c96e86 (-426) | Ole Schütt | Docker: Add cuda+mkl test | ||
| 6910729 (-427) | Ole Schütt | Adjust tolerance of water-in-helium-lastforce.inp | ||
| 1fa8a76 (-428) | Ole Schütt | toolchain: Start adding cuda to install_elpa.sh - does not work yet | ||
| 2f067d5 (-429) | Ole Schütt | toolchain: Fix install_sirius.sh for cuda | ||
| 10b2bb3 (-430) | Ole Schütt | TEST_DIR: Make SIRIUS/regtest-1 depend only on sirius flag | ||
| 2de6099 (-431) | Hans Pabst | Mark unused variable (print_warn). Fixed a few typos. (#460) | ||
| c4db956 (-432) | Ole Schütt | Adjust tolerance of CH-hfx-md-2.inp | ||
| 311a1e6 (-433) | Ole Schütt | do_regtest: Increase default job_max_time to 400 seconds | ||
| ea35456 (-434) | Frederick Stein | RPA: Split rpa_im_time.F | ||
| 67af1f7 (-435) | Frederick Stein | RPA/GW: Push variables of GW to GW | ||
| b51afb5 (-436) | Frederick Stein | RPA: Remove ALLOCATABLE where not explicitly necessary | ||
| 3b2908d (-437) | Frederick Stein | Remove keyword IM_TIME%GW | ||
| 63907af (-438) | Frederick Stein | RPA: Refactor contraction with metric | ||
| cf54a08 (-439) | Frederick Stein | MP2: Remove mp2_method_laplace | ||
| ba69ebb (-440) | Frederick Stein | Make pretty | ||
| bf35407 (-441) | Frederick Stein | MP2: Rename modules | ||
| 7bf94bb (-442) | Frederick Stein | GW: Refactor rpa_gw.F | ||
| e7e9d64 (-443) | Frederick Stein | RPA: Refactor and split rpa_ri_gpw | ||
| 70af1d9 (-444) | Frederick Stein | RPA: Simplify create_integ_mat | ||
| 8861500 (-445) | Frederick Stein | MP2: Add intents in mp2_laplace | ||
| 3c88194 (-446) | Frederick Stein | Add further restrictions on SOS-MP2 | ||
| f8e055b (-447) | Frederick Stein | MP2: Use same input constants for RI metric like for potentials | ||
| 554b7db (-448) | Frederick Stein | MP2: Refactor potential calculation GPW | ||
| 3659329 (-449) | Frederick Stein | MP2: Split mp2_ri_gpw | ||
| 914cbfd (-450) | Frederick Stein | MP2: Refactor mp2_direct_method and mp2_ri_libint | ||
| a969a9f (-451) | Frederick Stein | MP2: Remove Debug code in mp2_direct_method.F and mp2_ri_libint.F | ||
| e2f8944 (-452) | Frederick Stein | MP2: Simplify mp2_direct_method.F | ||
| 4ebedc8 (-453) | Frederick Stein | conventions: Remove convention suppression almo_scf_optimizer.F | ||
| d9bda6f (-454) | Ole Schütt | Docker: Remove install_ubuntu_toolchain.sh | ||
| 7096dbb (-455) | Ole Schütt | Toolchain: Add Dockerfile.ubuntu_nompi | ||
| 5fb01bd (-456) | abussy | Increase length of 'reference' array in xc_write (#451) | ||
| d30ada6 (-457) | Ole Schütt | Docker: Fix AiiDA test | ||
| cc9b192 (-458) | Xin Wu | xTB: Change maximum charge limits of C and Si to the highest oxidation states (#453) | ||
| 6251433 (-459) | Ondrej Marsalek | Move toolchain to OpenMPI 4.0.1 | ||
| 2136db7 (-460) | Ole Schütt | Dashboard: Add openmpi-psmp tester | ||
| e6d5d80 (-461) | Ole Schütt | do_regtest: Reduce default job_max_time to 5 minutes | ||
| 25db5e7 (-462) | Ole Schütt | Docker: Make OpenMPI happy | ||
| 069824f (-463) | Juerg Hutter | Add LRI to linres kernel (#452) | ||
| 46974f6 (-464) | Ole Schütt | Dashboard: Fix send_notification | ||
| 984dcfd (-465) | marcella | ET coupling projection scheme: modified output (#449) | ||
| fe1e80c (-466) | Ole Schütt | Toolchain: Add MPI_MODE build-arg to Dockerfile | ||
| 52fb283 (-467) | Hans Pabst | Fixed README for auto-tuned libgrid (__HAVE_LIBGRID -> __HAS_LIBGRID). Fixed some typos. | ||
| 2c11076 (-468) | Ondrej Marsalek | Fix ScaLAPACK settings for MPICH & MKL (#428) | ||
| 30e4d8f (-469) | Juerg Hutter | Linres: refactoring, xTB kernel, local dipole, regtests (#440) | ||
| 1db5302 (-470) | Hans Pabst | The diag routine is apparently called for 1x1 matrices. | ||
| 92e01a7 (-471) | Hans Pabst | Fixed a_max expression (diag routine). Alternative formulation of jrotate (conceptionally without local copy of one of the input vectors). | ||
| 5a5c2c7 (-472) | Hans Pabst | Fixed and further refined diag routine and slightly reformulated jrotate routine. | ||
| e3a91ad (-473) | Hans Pabst | Optimized mathlib/diag routine by factoring out redundant memory ops. Reordered conditions by probability of branch. Avoided temporary arrays (warnings). | ||
| b2e8945 (-474) | Frederick Stein | Libxc: Print warning only once | ||
| a13f0ff (-475) | Frederick Stein | Libxc: Fix warning _under_development_, remove measuring time | ||
| 0301b46 (-476) | Frederick Stein | Libxc: Use XC_FLAGS_DEVELOPMENT instead of XC_FLAGS_STABLE | ||
| 6a13577 (-477) | Alfio Lazzaro | Fix tol for CCE test, Fist tests | ||
| 643732a (-478) | Ole Schütt | Dashboard: Drop GCC 4.8 | ||
| 6e7ae1b (-479) | Ole Schütt | Adjust tolerance of OF_gapw_all_lsd_LB.inp | ||
| c6d1694 (-480) | Hans Pabst | Avoid temporary array (#434) | ||
| ffc396b (-481) | Ole Schütt | Docker: Switch Ubuntu toolchain to libint2 | ||
| d9628aa (-482) | Ole Schütt | Toolchain: Add --libint-lmax option | ||
| e2470cd (-483) | Hans Pabst | Renamed plan.md to README.md (#431) | ||
| 003f090 (-484) | Hans Pabst | Improve CPUID hint for cases where CFLAGS are not in sync with FCFLAGS (#425) | ||
| 2179228 (-485) | Hans Pabst | Script for planning MPI/OMP-hybrid execution | ||
| 477c818 (-486) | Ole Schütt | Input description change (Jinggang Lan) | ||
| 2538089 (-487) | Ole Schütt | Input description change (Leopold Talirz) | ||
| 3cdef0c (-488) | Ole Schütt | SIRIUS: Input description change (Mathieu Taillefumier) | ||
| dc72db3 (-489) | Ole Schütt | Input description change | ||
| c023948 (-490) | Juerg Hutter | xTB print Hartree potential and Efield (#426) | ||
| 8865f63 (-491) | Hans Pabst | Enable ELPA by default if compiled into CP2K (#322) | ||
| 12e3e03 (-492) | Juerg Hutter | Atom Label (#424) | ||
| c806b4b (-493) | FAILED | Compilation failed. | Dr. Mathieu Taillefumier | Initial version of the autotools arch generation |
| 20ad1a1 (-494) | FAILED | Compilation failed. | Patrick Seewald | update libint -> libint2 (#300) |
| ec01bc2 (-495) | OK | correct: 3130 / 3130; 21min | Juerg Hutter | gCP potentials and Short range bond correction for vdW D3 method (general formula) (#417) |
| d22e34f (-496) | FAILED | correct: 3129 / 3130; wrong: 1; 22min | rybkinjr | debug embed |
| 61ac7f4 (-497) | rybkinjr | debug | ||
| d68c46e (-498) | rybkinjr | debug embedding | ||
| f9d252f (-499) | Marcella Iannuzzi | call cp_gemm instead of cp_fm_gemm | ||
| c8ce3d0 (-500) | Marcella Iannuzzi | make pretty | ||
| 18b7828 (-501) | Marcella Iannuzzi | unused variables in serial version | ||
| 29d30b5 (-502) | Marcella Iannuzzi | typo | ||
| 35c3352 (-503) | Marcella Iannuzzi | scalapack interface for qr factorisation | ||
| b13bbbb (-504) | Marcella Iannuzzi | unused variables | ||
| d219012 (-505) | Marcella Iannuzzi | unused variables if serial | ||
| a7e4ec8 (-506) | Marcella Iannuzzi | make pretty | ||
| 3989f82 (-507) | Marcella Iannuzzi | scdm localisation | ||
| e9e5f7d (-508) | Marcella Iannuzzi | fix problem with ELF print key | ||
| 2bb65b2 (-509) | OK | correct: 3130 / 3130; 25min | Juerg Hutter | Adjust tolerance (#415) |
| d0d6bfb (-510) | FAILED | correct: 3129 / 3130; wrong: 1; 21min | Juerg Hutter | CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) |
| 5e37bfe (-511) | OK | correct: 3130 / 3130; 21min | rybkinjr | debug embedding with resp |
| 4519a8a (-512) | rybkinjr | debug | ||
| c8cd407 (-513) | rybkinjr | conventions | ||
| ebb76c6 (-514) | rybkinjr | conventions | ||
| bad88e0 (-515) | rybkinjr | debug pull request | ||
| 0518633 (-516) | rybkinjr | potential guesses in embedding | ||
| e7ec290 (-517) | OK | correct: 3130 / 3130; 25min | Juerg Hutter | FM library: bug in leading dimension (#408) |
| 56a682c (-518) | OK | correct: 3130 / 3130; 25min | Tiziano Müller | Makefile: fix archive ext again |
| b3d3c6e (-519) | Tiziano Müller | start/python: initial commit of Python-bindings | ||
| c6f2841 (-520) | Tiziano Müller | libcp2k: use BLOCK stmts instead of GOTO | ||
| ae870c9 (-521) | OK | correct: 3130 / 3130; 93min | Juerg Hutter | xTB regtests refactored (#406) |
| b85e39d (-522) | OK | correct: 3130 / 3130; 17min | Ole Schütt | Fix deallocate_lebedev_grids |
| 1aa8dc6 (-523) | OK | correct: 3127 / 3130; new: 3; 14min | Matthias Krack | Update PSI regression tester |
| d0064d5 (-524) | Matthias Krack | Update intel arch files | ||
| 115cc52 (-525) | Matthias Krack | Update minimal intel arch files | ||
| ca8f540 (-526) | Matthias Krack | Resolve orphaned feature | ||
| 8988f26 (-527) | Matthias Krack | Update for new Merlin cluster | ||
| c80160e (-528) | Juerg Hutter | xTB CN forces refactoring | ||
| b80730d (-529) | Juerg Hutter | Bug fix for coordination number dependent forces | ||
| 7b80326 (-530) | Juerg Hutter | Update print logic | ||
| dc50950 (-531) | Juerg Hutter | Make xTB input more flexible with atom symbol, refactoring | ||
| 2214abe (-532) | Ole Schütt | Dashboard: Fix label matching of github issues | ||
| 99abfcb (-533) | Ole Schütt | Manual: Point edit links at GitHub | ||
| a8f997f (-534) | Ole Schütt | Add location to printkeys | ||
| b45aa91 (-535) | Ole Schütt | Add location to sections | ||
| 3a7fc68 (-536) | Ole Schütt | Add location to keywords | ||
| 4e555d4 (-537) | OK | correct: 3130 / 3130; 51min | Tiziano Müller | arch: remove broken/outdated CUDA arch files |
| 40539ac (-538) | Matthias Krack | Switch to Intel 19.0.3 | ||
| 51412ad (-539) | Matthias Krack | Add empty file | ||
| 1a5d4d8 (-540) | Matthias Krack | Update dashboard | ||
| 2678548 (-541) | Matthias Krack | Allow for ELPA 201811 | ||
| 9a7de15 (-542) | Ole Schütt | Dashboard: Add issues column | ||
| 4d681e9 (-543) | Juerg Hutter | xTB input: allow for small/capital element symbols (#394) | ||
| 89a19ea (-544) | Juerg Hutter | Bug fixes for TB Stress Tensor (DFTB and xTB), two new regtests, (#392) | ||
| 56af05a (-545) | OK | correct: 3127 / 3127; 18min | Patrick Seewald | MME integrals: fix use of uninitialised variable |
| 1119fc9 (-546) | alazzaro | Adjust tol for CCE | ||
| cfd690e (-547) | Matthias Krack | Adjust tolerance | ||
| 127a3c3 (-548) | Ole Schütt | Dashboard: Enable notifications for everything | ||
| 7cd08c2 (-549) | Frederick Stein | AXK: Fix segfault | ||
| c35a000 (-550) | OK | correct: 3127 / 3127; 47min | Ole Schütt | Docker: Fix ASE test |
| 0804e6e (-551) | Ole Schütt | Dashboard: Do not send email notifications to no-reply addresses | ||
| 7e526ff (-552) | OK | correct: 3127 / 3127; 49min | Juerg Hutter | Bug fix for LSD kernel, LDA Triplets, update of 6 regtests (#382) |
| 02fbfd0 (-553) | alazzaro | Fix tol for CCE | ||
| 3ed1f68 (-554) | alazzaro | Fix tol for Intel19 | ||
| 1e79851 (-555) | Frederick Stein | Debug performance tests | ||
| 942b5d3 (-556) | Frederick Stein | Fix Cray Compiler warnings | ||
| 2532f9e (-557) | OK | correct: 3127 / 3127; 47min | Frederick Stein | MP2: Fix para_env_exchange |
| 12a2245 (-558) | Patrick Seewald | fix copyright banner | ||
| 469a92f (-559) | Patrick Seewald | MME integrals: implement new potentials | ||
| da5dcd4 (-560) | Patrick Seewald | MME integrals: bug fix for error estimate | ||
| dc61719 (-561) | Patrick Seewald | Change in test result due to 4bfcb4eaba4df8e1754fcdceda4c606ffa1cf6ea | ||
| c767fd9 (-562) | Patrick Seewald | MME integrals: optimizations (loop unrolling) | ||
| 36a4d9f (-563) | Patrick Seewald | MME integrals: simpler approach to error estimate | ||
| 1409d5d (-564) | Patrick Seewald | MME integrals: bug fix for error estimate | ||
| 4c958eb (-565) | OK | correct: 3127 / 3127; 49min | Ole Schütt | Docker: Initialize pre-commit environments earlier |
| d7cf14f (-566) | Ole Schütt | Remove pyratemp and rely on PyPI instead | ||
| a0eab37 (-567) | OK | correct: 3127 / 3127; 49min | Hans Pabst | Rely on CONTIGUOUS keyword in MPI wrapper (#375) |
| 2525487 (-568) | OK | correct: 3127 / 3127; 49min | Ole Schütt | Dashboard: Check for Plots without PlotPoints |
| ce03ffc (-569) | Ole Schütt | Dashboard: Retire report_type | ||
| 1e08fbf (-570) | OK | correct: 3127 / 3127; 45min | Hans Pabst | PR #374: rely on `mpi_comm_set_errhandler` instead of `mpi_errhandler_set`. The conditional compilation checks for MPIv3 (`__MPI_VERSION`) which is reasonable but may be not exactly related (see for instance [here](https://www.open-mpi.org/faq/?category=mpi-removed)). However, it is reasonable to assume that MPI function names are standardized since MPIv3 (portable MPI-ABI between different implementations of MPI). Fixed a few source code comments (typos). |
| 43652b1 (-571) | OK | correct: 3127 / 3127; 48min | Frederick Stein | Debug array2fm |
| 249bb61 (-572) | Frederick Stein | Use maxsize in RPA | ||
| 3706ee6 (-573) | Frederick Stein | Prettify bse.F | ||
| 9de9754 (-574) | Frederick Stein | Remove hidden write statements in MP2 | ||
| 22e8d36 (-575) | Frederick Stein | Remove convention suppression | ||
| 03c6863 (-576) | Frederick Stein | Remove outdated comment | ||
| 8f73c2c (-577) | Frederick Stein | Make pretty | ||
| 2092b33 (-578) | Frederick Stein | Remove debug code in MP2 | ||
| 1444332 (-579) | Frederick Stein | Remove jquad as a dummy argument in rpa_im_time.F | ||
| fb6ce06 (-580) | Frederick Stein | Add intents to non-pointer variables in mp2 and rpa_im_time | ||
| 59c5f6d (-581) | Frederick Stein | Make pretty | ||
| 15a0d37 (-582) | Frederick Stein | Debug AXK | ||
| cb6e54d (-583) | Frederick Stein | Move write_array to utils | ||
| 5070d8a (-584) | Frederick Stein | Add intents, some cleanup | ||
| c3732e4 (-585) | Frederick Stein | Add AXK regtest dir to TEST_DIRS | ||
| 11b69db (-586) | Frederick Stein | Move and use prepare_redistribution | ||
| 092dbe2 (-587) | Frederick Stein | Remove get_aux_sizes in axk | ||
| 6b15e9d (-588) | Frederick Stein | Use group_dist_types in rpa_communication | ||
| fdfbdef (-589) | Frederick Stein | Refactor array2fm | ||
| a6a15a6 (-590) | Frederick Stein | Make routines in util.F and group_dist_types.F PURE | ||
| ebf217e (-591) | Frederick Stein | Add group_dist_d2_type, use it in rpa_ri_gpw.F | ||
| 08e0a96 (-592) | Frederick Stein | Create group_dist_type | ||
| ad060a9 (-593) | Frederick Stein | Remove unused variables in RPA | ||
| 002a354 (-594) | OK | correct: 3126 / 3126; 45min | Matthias Krack | Abort DFT+U run with Lowdin for force calculation |
| 616af36 (-595) | Matthias Krack | Fix combined use of -dirout and -retest flags | ||
| 3ad2999 (-596) | Matthias Krack | Upgrade intel regtests to libxsmm 1.12 | ||
| 06b6b2c (-597) | OK | correct: 3126 / 3126; 58min | Juerg Hutter | OT IRAC Output refactoring (#366) |
| 4e98e60 (-598) | OK | correct: 3126 / 3126; 56min | Juerg Hutter | OT with IRAC algorithm enabled for ROTATION (ROKS) (#365) |
| 09bf4a0 (-599) | OK | correct: 3125 / 3125; 61min | Tiziano Müller | drop Python 2.6 support |
| 932221a (-600) | Tiziano Müller | docker: fix stale directory tree with volume mount | ||
| 3e740b3 (-601) | Tiziano Müller | implement pre-commit checks in CI | ||
| b8129c3 (-602) | Tiziano Müller | pre-commit: add check-ast and fix Python-3 syntax errors where possible | ||
| 787eb39 (-603) | Tiziano Müller | python scripts: drop empty selftest arguments | ||
| 9192da5 (-604) | Tiziano Müller | prettify: factor out selftest to separate _TEST.py file | ||
| 6ef98e5 (-605) | OK | correct: 3125 / 3125; 49min | Jan Wilhelm | fix compiler warning for regtest CRAY-XC40-cce.popt |
| 1805f49 (-606) | OK | correct: 3125 / 3125; 49min | Ole Schütt | do_regtest: Make summary and status more visible |
| 432c3ca (-607) | Ole Schütt | Docker: Prevent CI from overwriting summary message | ||
| 36ce7ab (-608) | Frederick Stein | Tighten the threshold of a regtest | ||
| cbea402 (-609) | Frederick Stein | Fix warnings from Cray compiler | ||
| 1d3c4ef (-610) | Juerg Hutter | Fix unassigned variable bug in stress tensor for TB efield calculations. (#362) | ||
| 33bce52 (-611) | OK | correct: 3125 / 3125; 50min | Frederick Stein | Fix Segfault in rpa_gw.F |
| 1f51e7a (-612) | FAILED | correct: 3124 / 3125; failed: 1; 57min | fbrieuc | Fixed computation of conserved quantity and primitive estimator of the average energy in pint runs (subroutine pint_calc_energy in motion/pint_methods). |
| a354d49 (-613) | OK | correct: 3125 / 3125; 51min | shoshijak | arch files: remove openmp flags for not ssmp nor psmp |
| bd8dc14 (-614) | shoshijak | build system: set variable CXXOMPFLAGS needed by DBCSR | ||
| 4d39f47 (-615) | Tiziano Müller | Makefile: pass LDFLAGS and LIBS to shared library linker line | ||
| 017bd1f (-616) | Tiziano Müller | Makefile: when requesting shared libraries, do the same for DBCSR | ||
| cd16989 (-617) | Tiziano Müller | makedep: sync from DBCSR | ||
| a246a91 (-618) | Frederick Stein | Make pretty | ||
| 6697bc9 (-619) | Frederick Stein | Fix Segfault in GW II | ||
| 87ef2b9 (-620) | Frederick Stein | Fix Segfault in GW I | ||
| 3d8c4c8 (-621) | Frederick Stein | Remove unused variables | ||
| 9d6c729 (-622) | Robert Schade | higher orders (3rd-7th) of the Newton-Schulz-like sign iteration | ||
| 61e0ea3 (-623) | Juerg Hutter | Update DFTB values in rma tests (#349) | ||
| 181825e (-624) | Juerg Hutter | mp_minloc/mp_maxloc had been hardcoded to message length 1 (#346) | ||
| 8a0da39 (-625) | Ole Schütt | Stabilize regtest-dm-ls-scf-4 (Robert Schade) | ||
| 689f5b1 (-626) | Juerg Hutter | TB Ewald: ensure FFT sizes for grid, ajust regtest values (#342) | ||
| dd18ba3 (-627) | Juerg Hutter | Default for SE/TB is now use Element symbol as atom name (#340) | ||
| 158053f (-628) | Juerg Hutter | Regtest xTB vib: tighter SCF convergence to make results less dependent on parallel layout (#339) | ||
| 16a2dd5 (-629) | Ole Schütt | Docker: Reintroduce GIT_BRANCH | ||
| efb4dd7 (-630) | Juerg Hutter | Current (#335) | ||
| 0c1cc07 (-631) | Ole Schütt | Docker: Generic workaround for gcov bug | ||
| 16c796c (-632) | Tiziano Müller | initial commit of pre-commit configuration | ||
| e2a1c08 (-633) | Jan Wilhelm | kpoints for GW, kpoints from Gamma-only DFT for RPA/GW, refactoring (#314) | ||
| d6f5f8c (-634) | OK | correct: 3113 / 3113; 56min | Robert Schade | small fix to make valgrind happy |
| 70d0603 (-635) | OK | correct: 3113 / 3113; 56min | Ole Schütt | typo |
| f1834bb (-636) | Ole Schütt | Docker: Fix coverage tests | ||
| c8c9127 (-637) | Ole Schütt | Dashboard: Use latest plot labels | ||
| 3be28de (-638) | OK | correct: 3113 / 3113; 54min | Robert Schade | Add general p-th order root-method from Richters et al. for matrix sqrt calculation |
| 2ac9a3e (-639) | OK | correct: 3109 / 3109; 56min | Tiziano Müller | Feature/cleanup library support (#329) |
| b55ac0c (-640) | Hans Pabst | m_cpuid_static (C impl.): there seems to be no way to determine target flags in Fortran code (#331) | ||
| d63f6e5 (-641) | OK | correct: 3109 / 3109; 53min | Tiziano Müller | tests/SIRIUS: drop test with broken pseudo |
| 8b7ffdf (-642) | Tiziano Müller | sirius_interface: fix wrong usage of section_vals_val_get() | ||
| 61d9e69 (-643) | Tiziano Müller | sirius_interface: rename json_section var since there is no JSON anymore | ||
| ba8db13 (-644) | Tiziano Müller | drop unused kgrid/kshift from pwdft_env type | ||
| 4e04721 (-645) | Tiziano Müller | sirius_interface: adapt to new SIRIUS version | ||
| b7fbd04 (-646) | Tiziano Müller | toolchain: version bump sirius to 6.1.5, libvdwxc to 0.4.0 | ||
| a031503 (-647) | OK | correct: 3109 / 3109; 49min | Robert Schade | Toolchain: fix avx512 detection in install_elpa.sh (check for avx512f instead of avx512) (#328) |
| d51f2d2 (-648) | OK | correct: 3109 / 3109; 43min | Ole Schütt | Conventions: Ignore compiler injected flags and Fypp variables |
| c55fb4e (-649) | Ole Schütt | typo | ||
| 3ec6ff2 (-650) | shoshijak | toolchain: add -O3 to nvcc flags | ||
| 3cf5f24 (-651) | OK | correct: 3109 / 3109; 45min | Hans Pabst | base/machine: m_cpuid() function to test cpu/architecture/features (#325) |
| 165051c (-652) | OK | correct: 3109 / 3109; 46min | Ole Schütt | Docker: Make build more quiet and resilient |
| e4148ef (-653) | fstein93 | Add hybrid-meta-GGA functionals from Libxc (#304) | ||
| 8599ca6 (-654) | OK | correct: 3108 / 3108; 50min | Hans Pabst | Fixed several typos in code comments (#315) |
| 3feea2f (-655) | OK | correct: 3108 / 3108; 48min | Ole Schütt | Docker: Ignore errors in install_regtest.sh |
| 9b85492 (-656) | OK | correct: 3108 / 3108; 42min | Ole Schütt | Docker: Simplify ci_entrypoint.sh after CI refactoring |
| c9da12c (-657) | OK | correct: 3108 / 3108; 42min | Juerg Hutter | xTB vibrational analysis: enable intensity calculation, 1 new regtest (#313) |
| 5fed092 (-658) | OK | correct: 3107 / 3107; 42min | Ole Schütt | Docker: Fix coverage tests |
| 2e9fd7a (-659) | OK | correct: 3107 / 3107; 42min | Ole Schütt | Toolchain: Fix install_libsmm.sh |
| a73a1ca (-660) | OK | correct: 3107 / 3107; 45min | Patrick Seewald | updating DBCSR to v2.0.0-alpha1 (#306) |
| 7dfc1a2 (-661) | Ole Schütt | Toolchain: Use one Docker layer per package installation. | ||
| 28fe96b (-662) | OK | correct: 3107 / 3107; 42min | Hans Pabst | Incorrect output of cp_fm_syevr with only __SCALAPACK defined (#303) |
| 3a41d2f (-663) | FAILED | Compilation failed. | Hans Pabst | Fixed a number of typos (source code comments). (#302) |
| ffd0abc (-664) | Patrick Seewald | Cubic scaling RPA with DBCSR tensors (#278) | ||
| b1b4d4a (-665) | OK | correct: 3107 / 3107; 42min | Matthias Krack | Relax tolerance |
| fa9f1a6 (-666) | OK | correct: 3107 / 3107; 41min | Juerg Hutter | Merge pull request #295 from juerghutter/CURRENT |
| b83bb4e (-667) | Sergey Chulkov | Reimplement missing TDDFT features: | ||
| e3a505f (-668) | Ole Schütt | Dashboard: Touch up timing distributions | ||
| b436df0 (-669) | Ole Schütt | Move lcov installation from toolchain to docker | ||
| ceb9b1a (-670) | alazzaro | Include link to supported compiler | ||
| 1b5a0fd (-671) | OK | correct: 3107 / 3107; 55min | alazzaro | Update toolchain script, make sure it is for GNU |
| 6a438c9 (-672) | alazzaro | Use relative link path | ||
| 70f8c5b (-673) | alazzaro | Make clear that the toolchain provides GNU arch files | ||
| 6d96d5b (-674) | Patrick Seewald | Bug fix for RPA k-points (#292) | ||
| 3ff6c9b (-675) | OK | correct: 3107 / 3107; 57min | alazzaro | Update DBCSR to v1.1.0 |
| d07790a (-676) | alazzaro | Fix uninitialised value (Valgrind test) | ||
| 1037acf (-677) | alazzaro | Include Intel 19.0.3 regtests on Swan | ||
| 0f5d51f (-678) | alazzaro | Allow parallel DBCSR compilation | ||
| 9072139 (-679) | OK | correct: 3107 / 3107; 57min | Juerg Hutter | TB bug fix for gamma point stress tensor with small unit cells |
| 8147f58 (-680) | OK | correct: 3107 / 3107; 56min | rybkinjr | bug fix embed |
| aba3ba2 (-681) | rybkinjr | bug fix | ||
| 685e868 (-682) | rybkinjr | fab update for embedding | ||
| 612a322 (-683) | rybkinjr | FAB update embedding | ||
| 402e069 (-684) | OK | correct: 3106 / 3106; 57min | Ole Schütt | Docker: Prevent crash looping |
| dd6be25 (-685) | Ole Schütt | Docker: Handle errors gracefully | ||
| 5503a1f (-686) | Ole Schütt | Docker: Limit prettify to 16 jobs | ||
| 55cf030 (-687) | OK | correct: 3106 / 3106; 56min | Ole Schütt | do_regtest: Add timings report |
| 7ea2c6e (-688) | OK | correct: 3106 / 3106; 56min | fstein93 | Refactor RPA (#272) |
| 48dde32 (-689) | OK | correct: 3107 / 3107; 57min | Tiziano Müller | toolchain/spglib: also clean out the install dir on a "from-scratch" install |
| 5a01999 (-690) | Tiziano Müller | toolchain/scalapack: switch to cmake to fix parallel build issue | ||
| 2b2e16e (-691) | Tiziano Müller | toolchain: enable parallel build for SIRIUS and spglib | ||
| 90340ba (-692) | OK | correct: 3107 / 3107; 57min | Juerg Hutter | xTB: Bug fix for Coulomb switching function |
| 9465a81 (-693) | hforbert | Provide output option for forces in PINT environment | ||
| 8e1bbb0 (-694) | OK | correct: 3107 / 3107; 52min | Ole Schütt | Docker: Fix AiiDA test |
| b0841a2 (-695) | OK | correct: 3107 / 3107; 52min | Ole Schütt | Docker: Fix Ubuntu toolchain |
| 80b9306 (-696) | OK | correct: 3107 / 3107; 53min | Ole Schütt | Toolchain: Remove binutils and make |
| 659abba (-697) | OK | correct: 3107 / 3107; 52min | Tiziano Müller | toolchain: fix SIRIUS build failure due to wrong libdir in libvdwxc |
| c10e474 (-698) | OK | correct: 3107 / 3107; 52min | Matthias Krack | Move to mpich 3.3 for toolchain |
| 9ad2af1 (-699) | Matthias Krack | Remove brackets, prepare for mpich 3.3 | ||
| 29c2a5d (-700) | Matthias Krack | Limit number of jobs for make | ||
| eddd3b7 (-701) | OK | correct: 3107 / 3107; 52min | Ole Schütt | Docker: Fix Ubuntu toolchain |
| fc612d0 (-702) | OK | correct: 3107 / 3107; 52min | Ole Schütt | Toolchain: Fix coverage arch files |
| 87a5791 (-703) | Ole Schütt | Dashboard: Switch all GCP tests to generic report type | ||
| 3461ef9 (-704) | OK | correct: 3107 / 3107; 52min | Ole Schütt | Docker: Restore install_basics.sh |
| 574defd (-705) | OK | correct: 3107 / 3107; 55min | Juerg Hutter | Split Pimd regtest directory |
| 4eedcde (-706) | Ole Schütt | Docker: Move installation of Ubuntu packages into toolchain image | ||
| 5449f45 (-707) | Matthias Krack | Fix: Check for libfftw3_mpi only if MPI is enabled | ||
| e9b6eed (-708) | OK | correct: 3107 / 3107; 52min | Mathieu Taillefumier | Remove unnecessary dbg outputs |
| 7943cbc (-709) | Mathieu Taillefumier | Fix for building SIRIUS with CI | ||
| e779383 (-710) | Mathieu Taillefumier | Fix formating issues | ||
| 8430b0f (-711) | Mathieu Taillefumier | Supports cp2k input format for SIRIUS section | ||
| a00e484 (-712) | Dr. Mathieu Taillefumier | Fix versioning | ||
| 5b1208b (-713) | Dr. Mathieu Taillefumier | Fix a unused variable | ||
| 4332823 (-714) | Dr. Mathieu Taillefumier | SIRIUS uses cmake now for building | ||
| d3fe041 (-715) | Dr. Mathieu Taillefumier | Sirius input parameters transfered through the interface | ||
| a34d543 (-716) | Ole Schütt | Toolchain: Roll back to MPICH 3.2.1 | ||
| 8f60d62 (-717) | Ole Schütt | Docker: Remove leading ./ from artifacts.tgz | ||
| 8c49fea (-718) | OK | correct: 3107 / 3107; 52min | Juerg Hutter | DFTB Efield only for SCC, String handling in xTB |
| 8d3215f (-719) | OK | correct: 3107 / 3107; 52min | Matthias Krack | Move to mpich 3.3 for toolchain |
| 0c57f23 (-720) | OK | correct: 3107 / 3107; 52min | Ole Schütt | Docker: Handle preemption gracefully |
| 1027251 (-721) | Ole Schütt | Docker: Disable core dumps | ||
| 4a65d9b (-722) | Juerg Hutter | xTB: initialize pointer to localization env, initialize broyden matrix to zero. | ||
| a837b74 (-723) | Juerg Hutter | Bug fixes: detected by sdbg runs using gcc 8.3 missing NULLIFY of pointer array SQRT of negative number in LS code. | ||
| 94083a8 (-724) | Juerg Hutter | CP2K code conventions | ||
| a2e99d4 (-725) | Juerg Hutter | Remove more unused arguments | ||
| 76aa5f0 (-726) | Juerg Hutter | Remove unused subroutine argument | ||
| e6e46eb (-727) | Juerg Hutter | Bug fix forces parallel with efield | ||
| bfb1c26 (-728) | Juerg Hutter | More properties and remove memory leaks | ||
| a07a14f (-729) | Juerg Hutter | WFN localization for xTB | ||
| e6a1806 (-730) | Juerg Hutter | xTB linear scaling regtests | ||
| 448113e (-731) | Juerg Hutter | xTB Print MO Cubes | ||
| e91fdb5 (-732) | Juerg Hutter | xTB: Displacement field energies and gradient | ||
| f2247c1 (-733) | Juerg Hutter | Add print TOT_DENSITY_CUBE to xTB | ||
| 37f542a (-734) | Juerg Hutter | Refactoring qs_scf_post, add TB properties | ||
| 5a59074 (-735) | Juerg Hutter | Print section properties for TB | ||
| 8d0aca4 (-736) | Juerg Hutter | Refactor EWALD input for TB Methods, new defaults | ||
| 7a86519 (-737) | Juerg Hutter | Minor updates, regtests for RTP and EMD | ||
| 9e14bf3 (-738) | Juerg Hutter | charge mixing | ||
| 6e8ba42 (-739) | Juerg Hutter | Refactoring mixing methods | ||
| 83d6fe5 (-740) | Juerg Hutter | Gspace mixing refactoring | ||
| f202410 (-741) | Juerg Hutter | xTB QM/MM debugged | ||
| 68cf02e (-742) | Juerg Hutter | Towards constant displacement and efield TB calculations | ||
| 3214a37 (-743) | Juerg Hutter | Towards periodic efield for TB | ||
| 6fa337f (-744) | Xin Wu | added water dimer and Ade-Thy vdW complex as tests for xTB | ||
| 75f9350 (-745) | Juerg Hutter | More QMMM changes | ||
| ecc0c62 (-746) | Juerg Hutter | Mulliken charges refactoring for xTB shell charges | ||
| 5361a43 (-747) | Juerg Hutter | xTB QMMM first steps | ||
| c835740 (-748) | Juerg Hutter | Efield for DFTB (not fully finished for periodic case) | ||
| aa94461 (-749) | Juerg Hutter | electric field methods for TB models | ||
| e5cf0c8 (-750) | Juerg Hutter | Write xTB parameters to output | ||
| bac399e (-751) | Juerg Hutter | Bug fixes atomic properties, regtests, refactoring of post scf routines and QMMM | ||
| 3930a97 (-752) | Juerg Hutter | Bug fixes for stress tensor, new regtests | ||
| 2817648 (-753) | Juerg Hutter | Further bug fixes for stress tensor and parallelization | ||
| 5dbef76 (-754) | Juerg Hutter | Parallelization bugs removed | ||
| 99c43e5 (-755) | Juerg Hutter | Further refactoring and bug fixes, regtests | ||
| b0b4954 (-756) | Juerg Hutter | xTB bug fixes, short range Coulomb | ||
| e8d5abe (-757) | Juerg Hutter | xTB: scaling of kappa parameter (0.1), sign of DFTB3 term, special case for Kcn parameter for metals. | ||
| 48e8a07 (-758) | Juerg Hutter | xTB Halogen correction term | ||
| 501656d (-759) | Juerg Hutter | Shell occupations | ||
| f489f15 (-760) | Juerg Hutter | Bug fix for CN forces and first part of XB interaction term | ||
| 841ab0f (-761) | Juerg Hutter | Bug fixes, consistent parameters, disabled CN term (forces not debugged) | ||
| 2c6ccf5 (-762) | Juerg Hutter | Guess on parameter values for orig. code | ||
| 70c07f1 (-763) | Juerg Hutter | xTB units of RCOV | ||
| d617f26 (-764) | Juerg Hutter | xTB add some more derivative terms | ||
| a3b9d68 (-765) | Juerg Hutter | xTB coulomb energies | ||
| e611413 (-766) | Juerg Hutter | More parameters, Mulliken charges for xTB | ||
| b806f0e (-767) | Juerg Hutter | Initial code for the xTB method (not yet working) | ||
| 5e7a963 (-768) | OK | correct: 3031 / 3031; 50min | Matthias Krack | Move to gcc 8.3.0 for toolchain |
| 93a1695 (-769) | OK | correct: 3031 / 3031; 51min | Matthias Krack | Use libxc 4.3.4 |
| a76625f (-770) | Matthias Krack | Update PSI regtester to libxc 4.3.4 | ||
| 44b70af (-771) | OK | correct: 3031 / 3031; 48min | Dr. Mathieu Taillefumier | add pkg-config in the docker ci image |
| d353ee2 (-772) | OK | correct: 3031 / 3031; 50min | Ole Schütt | Adjust tolerance of CH3_stress_an.inp |
| 9b1b824 (-773) | Matthias Krack | Use libxc 4.3.4 for toolchain | ||
| 14ae7bc (-774) | OK | correct: 3031 / 3031; 50min | Ole Schütt | Add cp2k version to vim editor plugin |
| 0e8c8d0 (-775) | Matthias Krack | Adjust font size | ||
| b2aeb79 (-776) | Matthias Krack | Add README for Vim editor plugin | ||
| 264ff46 (-777) | OK | correct: 3031 / 3031; 50min | Matthias Krack | Update manual generation |
| f95bf01 (-778) | OK | correct: 3031 / 3031; 52min | Ole Schütt | Toolchain: Update to spglib 1.12.2 |
| fb915d0 (-779) | Dr. Mathieu Taillefumier | add autotools in the docker file | ||
| 93b5b51 (-780) | Ole Schütt | Docker: Change manual generation from sopt to psmp | ||
| 121bf69 (-781) | Sergey Chulkov | Atomic code: new test routine, accurate dot products, removed few magic numbers. | ||
| b2ec816 (-782) | OK | correct: 3031 / 3031; 48min | Sergey Chulkov | Annotate the atomic code. |
| 89012a0 (-783) | OK | correct: 3031 / 3031; 42min | Alfio Lazzaro | Update readme to 2008 Fortran standard |
| 4becf20 (-784) | Alfio Lazzaro | Update Fortran standard to 2008 | ||
| 821fbd8 (-785) | OK | correct: 3031 / 3031; 43min | ocaisa | INSTALL: Add info on installing and using CP2K as a library |
| b7143ef (-786) | OK | correct: 3031 / 3031; 53min | rybkinjr | bug fix |
| ccd9027 (-787) | OK | correct: 3031 / 3031; 41min | Ole Schütt | Toolchain: Add missing verify_checksums |
| 1374318 (-788) | Ole Schütt | Toolchain: Fix typos in install_json_fortran.sh | ||
| 462e007 (-789) | FAILED | correct: 3030 / 3031; failed: 1; 42min | rybkinjr | embed input |
| 467917b (-790) | rybkinjr | van Leeuwen-Baerends algorithm for embedding potential | ||
| d2d2148 (-791) | rybkinjr | Leeuwen-Baerends | ||
| 1c9cbee (-792) | OK | correct: 3030 / 3030; 41min | Frederick Stein | Improve runtime regtests MP2/RPA |
| aefd677 (-793) | OK | correct: 3030 / 3030; 42min | Robert Schade | data: add missing pob-DZVP/TZVPP, pc-*, Def2-SV, G-311++G basis sets |
| f867765 (-794) | OK | correct: 3030 / 3030; 43min | Matthias Krack | Workaround for SIRIUS input sections |
| 567e453 (-795) | Matthias Krack | Set quotation mark for parser | ||
| 6cf8d65 (-796) | Matthias Krack | Adjust tolerance | ||
| c4a9369 (-797) | OK | correct: 3030 / 3030; 43min | Tiziano Müller | toolchain: bump cmake to v3.13.4 |
| 7aa5adc (-798) | Tiziano Müller | toolchain/cmake: parallelize cmake bootstrap | ||
| 2b2e1c7 (-799) | OK | correct: 3030 / 3030; 43min | Matthias Krack | Add checks for input parser |
| ff12d29 (-800) | Matthias Krack | Prettify | ||
| 1f6b6e8 (-801) | Matthias Krack | Add some tests for input parsing | ||
| 7fe13ba (-802) | Matthias Krack | Adapt to fixed parsing of quotation marks | ||
| 7ef61e3 (-803) | Matthias Krack | Fix input parsing for quotes | ||
| 9004536 (-804) | OK | correct: 3030 / 3030; 43min | Matthias Krack | Stabilise regression test case 2d_pot |
| cee18a0 (-805) | Tiziano Müller | environment: add more info about Cray triggering __FAST_MATH__ | ||
| c671efb (-806) | Alfio Lazzaro | Avoid Fast-math check | ||
| badbcfe (-807) | OK | correct: 3030 / 3030; 47min | Tiziano Müller | conventions: suppress __FAST_MATH__,... warnings |
| a942b54 (-808) | Tiziano Müller | toolchain: use checksums instead of timestamps to determine rebuild | ||
| a1c8f1b (-809) | Tiziano Müller | toolchain: implement verify/write_checksum functions with VERSION file | ||
| 7461b3b (-810) | Tiziano Müller | environment: add warnings/errors when using -ffast-math | ||
| 9843799 (-811) | Tiziano Müller | Drop -ffast-math everywhere | ||
| 2b6a144 (-812) | OK | correct: 3030 / 3030; 41min | rybkinjr | cleanup on embedding |
| 35e9c6f (-813) | Vladimir Rybkin | new converegence checks in dfet | ||
| 4e2555f (-814) | OK | correct: 3030 / 3030; 42min | Matthias Krack | Print info about SELinux |
| 1de1580 (-815) | OK | correct: 3030 / 3030; 41min | Tiziano Müller | INSTALL: clarify docs for __INTEL_COMPILER flag |
| 6726241 (-816) | Tiziano Müller | arch: remove unused __INTEL preprocessor definition | ||
| a6e74eb (-817) | Tiziano Müller | arch: drop configs for unmaintained architectures | ||
| 757037d (-818) | OK | correct: 3030 / 3030; 45min | Matthias Krack | Resort to libxc 4.2.3 and libxsmm 1.9, drop -ffast-math flag |
| 7fd50ed (-819) | Matthias Krack | Add CHECK_DIAG flag | ||
| 7c3bc6e (-820) | Matthias Krack | Resort to libxsmm 1.9 and libxc 4.2.3 | ||
| d5c0db3 (-821) | Matthias Krack | Print resource limits | ||
| 89c748b (-822) | OK | correct: 3030 / 3030; 41min | Matthias Krack | Update arch files (libxc 4.3.1) |
| 1bc924c (-823) | Matthias Krack | Update intel arch files (libxc, libxsmm) | ||
| 73eb605 (-824) | Matthias Krack | Update arch files (libxc, libxsmm, check_diag) | ||
| 51a49cb (-825) | Matthias Krack | Switch back to gcc-8.2.0 for toolchain | ||
| b011ff4 (-826) | Matthias Krack | Disable fast-math for lapack/blas with gcc-8.2.0 | ||
| 6ab69dd (-827) | Matthias Krack | Remove obsolete -D__F2008 flag | ||
| 1a350e9 (-828) | Matthias Krack | Change gcc release for toolchain from 8.2 to 7.4 | ||
| e340753 (-829) | Matthias Krack | Add description for CHECK_DIAG flag | ||
| cd357c0 (-830) | Matthias Krack | Fix flags for elpa build needed for inlining | ||
| 4059842 (-831) | Matthias Krack | Add more gcc releases | ||
| 58d2d78 (-832) | Matthias Krack | Add -D__CHECK_DIAG flag in dbg arch files | ||
| b2ff34f (-833) | Matthias Krack | Enforce Fortran 2008 standard for CP2K toolchain | ||
| d2957fb (-834) | Matthias Krack | Use Fortran intrinsics erf and erfc | ||
| f8f9096 (-835) | Matthias Krack | Fix typo in comment; init variable | ||
| 01062fc (-836) | Matthias Krack | Fix typo in comment | ||
| 1488e6b (-837) | Matthias Krack | Add __CHECK_DIAG flag to validate diagonalisation | ||
| 75b56d4 (-838) | Matthias Krack | Add INTENT(OUT) attribute and init variables | ||
| 7841132 (-839) | OK | correct: 3030 / 3030; 42min | Sergey Chulkov | Print both spin-components of all computed properties in case of spin-polarised NEGF calculations. |
| e9ea87e (-840) | Tiziano Müller | toolchain/spglib: add memleak-fix patch | ||
| e95224c (-841) | Tiziano Müller | toolchain: bump ELPA to 2017.05.003 (bugfix-release) | ||
| d14a21b (-842) | Tiziano Müller | toolchain/openmpi: do not build deprecated/removed C++ API | ||
| 7168341 (-843) | Tiziano Müller | do_regtest: do not start pager for git log | ||
| bcd4f7f (-844) | Tiziano Müller | toolchain/openmpi: properly specify runtime libs | ||
| c47c308 (-845) | Tiziano Müller | toolchain/libxc: fix undefined symbol | ||
| 6cf6e4d (-846) | Tiziano Müller | toolchain: disable dynamically linked elpa | ||
| d6db613 (-847) | Tiziano Müller | toolchain: bump cmake to 3.13.3 | ||
| 6a5b5fb (-848) | Tiziano Müller | toolchain: bump spglib to 1.12.1 | ||
| 9156146 (-849) | Tiziano Müller | toolchain: bump SIRIUS to 6.0.0 | ||
| 65b26d2 (-850) | Tiziano Müller | toolchain: bump OpenMPI to 3.1.3 | ||
| 98f658d (-851) | Tiziano Müller | toolchain: bump make to 4.2.1 | ||
| cd1dc43 (-852) | Tiziano Müller | toolchain: bump libxc to 4.3.0 | ||
| 2fcb322 (-853) | Tiziano Müller | toolchain: bump json-fortran 7.0.0 | ||
| a0ae59d (-854) | Tiziano Müller | toolchain: bump fftw to 3.3.8 | ||
| 975dd51 (-855) | Tiziano Müller | toolchain: bump version of OpenBLAS to 0.3.5 | ||
| acb40a1 (-856) | Tiziano Müller | toolchain: build cmake if json-support is requested | ||
| 3c22345 (-857) | Tiziano Müller | toolchain: resolve macros in MATH_LIBS | ||
| 24bbdec (-858) | Tiziano Müller | toolchain: build ELPA by default since SIRIUS requires it | ||
| b55a69d (-859) | Tiziano Müller | Revert "toolchain: fix broken pexsi, quip and superlu build with OpenBLAS" | ||
| beb664d (-860) | OK | correct: 3030 / 3030; 42min | RubenStaub | S-ALMO bibliography added |
| 5d92070 (-861) | OK | correct: 3030 / 3030; 55min | Juerg Hutter | Read cell information from CIF file |
| 4960dbb (-862) | OK | correct: 3029 / 3029; 46min | Ole Schütt | Dashboard: Add column to survey to find too loose thresholds |
| d43eb86 (-863) | Alfio Lazzaro | Include FYPP for the clean target | ||
| 7834b2b (-864) | Ole Schütt | Adjust tolerance of si8_broy_dav_t300_r.inp and He2_ddapc_constraint.inp | ||
| a221fe1 (-865) | shoshijak | Makefile: make 'realclean' clean external modules | ||
| 69e7f02 (-866) | shoshijak | INSTALL.md: remove obsolete instruction | ||
| c41e139 (-867) | OK | correct: 3029 / 3029; 45min | Juerg Hutter | Ewald DFTB stress and atomic stress bug fix (#178) |
| 543e72e (-868) | OK | correct: 3029 / 3029; 70min | Matthias Krack | Reduce runtime of SCCS geo_opt regtest |
| 5c9f4ec (-869) | Matthias Krack | Reduce runtime of SCCS regtests | ||
| 34b43fc (-870) | OK | correct: 3029 / 3029; 50min | Ole Schütt | Docker: Fix coverage test |
| 32f1989 (-871) | Matthias Krack | Switch to the latest libxc release 4.2.3 | ||
| 56c57bc (-872) | OK | correct: 3029 / 3029; 41min | Ole Schütt | Docker: Start report uploading immediately and remove md5sum output |
| 0b6849b (-873) | OK | correct: 3029 / 3029; 43min | Juerg Hutter | Further refactoring of DFTB, regtests |
| a51dfbe (-874) | Juerg Hutter | DFTB3 stress tensor | ||
| 12267c7 (-875) | Juerg Hutter | Refactoring and bug fixes for DFTB (MIC related) | ||
| fbd9af5 (-876) | Matthias Krack | Add missing fallback for OMP | ||
| 8de8083 (-877) | Matthias Krack | Accelerate lapack and scalapack lib build | ||
| 63f3595 (-878) | OK | correct: 3029 / 3029; 47min | Robert Schade | toolchain: fix broken pexsi, quip and superlu build with OpenBLAS |
| bc52057 (-879) | Matthias Krack | Apply -fPIC flag only for gcc built | ||
| 8be20e7 (-880) | OK | correct: 3029 / 3029; 46min | Matthias Krack | Add compiler flag -fPIC |
| 33d10f1 (-881) | OK | correct: 3029 / 3029; 47min | Matthias Krack | Add -lgslcblas |
| 2650e32 (-882) | Matthias Krack | update sdbg arch file | ||
| 45975fe (-883) | Alfio Lazzaro | Fix problem when CPP is used | ||
| 3efe133 (-884) | Matthias Krack | Add Intel 18.0.5 psmp regtest | ||
| 700dfe7 (-885) | OK | correct: 3029 / 3029; 44min | Ole Schütt | Dashboard: Add tests for older GCC versions |
| ede735a (-886) | OK | correct: 3029 / 3029; 41min | Ole Schütt | Conventions: Ignore broken symlinks |
| 2e90014 (-887) | Ole Schütt | Docker: Use system cmake in Ubuntu toolchain | ||
| 64ee72f (-888) | Ole Schütt | Docker: Move test_gcc4.8 to sopt to avoid OpenMP compiler bug | ||
| 14c7ca9 (-889) | Ole Schütt | Adjust tolerance of C4H10-qmmm-gauss-0.inp | ||
| 54d964c (-890) | Ole Schütt | Toolchain: fix valgrind arch filenames | ||
| ce328c2 (-891) | Ole Schütt | do_regtest: Add sharding | ||
| 40d4152 (-892) | OK | correct: 3029 / 3029; 46min | Tiziano Müller | do_regtest: explicitly output submodule SHAs |
| 7fe2b83 (-893) | OK | correct: 3029 / 3029; 50min | Alfio Lazzaro | Include FYPP path when printing DBCSR version (#157) |
| 178d931 (-894) | OK | correct: 3029 / 3029; 41min | Alfio Lazzaro | Update dbcsr v1.0.0 (#151) |
| 53314e2 (-895) | Alfio Lazzaro | Update DBCSR to v1.0.0.rc4 (#150) | ||
| a5eacee (-896) | Ole Schütt | Docker: Add tests for older GCC version | ||
| bef8787 (-897) | Ole Schütt | Toolchain: Add cmake dependency to spglib | ||
| 3ffb78d (-898) | Ole Schütt | Toolchain: Add valgrind suppressions for libxsmm | ||
| 2ec2452 (-899) | Ole Schütt | Toolchain: Update to Valgrind 3.14.0 (#147) | ||
| 329b5b1 (-900) | Ole Schütt | update to 2019 | ||
| 9d160d8 (-901) | Ole Schütt | Toolchain: Add gcc debug flag -finit-derived and fix fallout | ||
| 70c84df (-902) | OK | correct: 3029 / 3029; 56min | Robert Schade | additional DFTB-scc parametrizations for oxygen and hydrogen, see J. Chem. Phys. 141, 22D528 (2014), and references therein |
| ae5a99c (-903) | OK | correct: 3029 / 3029; 57min | Hans Pabst | Named critical sections, adjusted collocate/integrate, fixed typos. |
| f20b940 (-904) | mattiatj | Fixed orbital angular momentum calculation for RTP: (#139) | ||
| 4ed24fb (-905) | OK | correct: 3029 / 3029; 55min | Tiziano Müller | toolchain/openmpi: fix glibc version extraction |
| 6c4a73a (-906) | OK | correct: 3029 / 3029; 57min | Ole Schütt | Tweak INSTALL.md to make pandoc happy |
| 054aaa3 (-907) | OK | correct: 3029 / 3029; 62min | shoshijak | toolchain script: fix variable syntax |
| ba08054 (-908) | shoshijak | toolchain script: add 'GPU architecture'-option | ||
| 5e44061 (-909) | shoshijak | toolchain script: handle CUDA libraries properly | ||
| 7c032a3 (-910) | shoshijak | toolchain script: remove c++98 flag from NVCC | ||
| 6647050 (-911) | shoshijak | toolchain script/README: complete | ||
| 1c9a4bc (-912) | shoshijak | README: complete 'Directory organization' | ||
| 83e95b3 (-913) | shoshijak | READMEs: markdown-ify, add links, fix typos | ||
| c01f892 (-914) | shoshijak | INSTALL: recommend use of toolchain script | ||
| 52b6938 (-915) | shoshijak | INSTALL: make life easier for users, add links | ||
| c634b6a (-916) | shoshijak | toolchain script: fix typos | ||
| 3f664b8 (-917) | Alfio Lazzaro | Adjust tolerance of H-B3LYP-q1.inp (#136) | ||
| 15967f6 (-918) | OK | correct: 3029 / 3029; 50min | Ole Schütt | Adjust tolerance of H2O-hfx-ls-rtp-bch.inp and H2O_t1.inp |
| 882d660 (-919) | OK | correct: 3029 / 3029; 50min | Ole Schütt | Docker: Turn FROM into a build argument. |
| 9f65b72 (-920) | OK | correct: 3029 / 3029; 53min | Juerg Hutter | Periodic Efield: Test for options (Optimization, smearing) (#126) |
| b7f71f5 (-921) | OK | correct: 3029 / 3029; 51min | Alfio Lazzaro | Update DBCSR to v1.0.0-rc.3 (#124) |
| 783b49f (-922) | OK | correct: 3029 / 3029; 53min | Tiziano Müller | exts: do not hardcode ARCHDIR for dbcsr |
| d68a2cf (-923) | Tiziano Müller | toolchain: fix OpenBLAS url in get_openblas_arch | ||
| e239cf5 (-924) | Alfio Lazzaro | Include new Intel regtests on Swan (#122) | ||
| f6e8ddc (-925) | OK | correct: 3029 / 3029; 51min | Ole Schütt | Docker: Add submodule support |
| f4ed3f9 (-926) | Alfio Lazzaro | Update INSTALL.md for the new GPU support in DBCSR (#119) | ||
| aacf780 (-927) | Patrick Seewald | DBCSR integration (#86) | ||
| fe896e3 (-928) | OK | correct: 3031 / 3031; 62min | Ole Schütt | Input Description Change (Jinggang) |
| e9292ba (-929) | OK | correct: 3031 / 3031; 63min | fstein93 | cubic scaling Laplace-SOS-MP2 (#105) |
| 6a47836 (-930) | Tiziano Müller | add Dockerfile to build Fedora MinGW image | ||
| 60c80ff (-931) | Tiziano Müller | Makefile: do not rely on a shell | ||
| 9eb4201 (-932) | Tiziano Müller | base/machine_posix: fallback to USERNAME for m_getlog | ||
| d4f120e (-933) | Tiziano Müller | arch: add config for mingw64 cross-compile | ||
| 46cf161 (-934) | Tiziano Müller | base/machine_posix: add __MINGW flag | ||
| 71bce77 (-935) | Tiziano Müller | base/machine_posix: remove unused m_getuid | ||
| cfe5af2 (-936) | Marcella Iannuzzi | after make pretty | ||
| ebf37dd (-937) | Marcella Iannuzzi | activation of test for KG with LRI | ||
| 4a87380 (-938) | Marcella Iannuzzi | bug fix, virial, non-additive term KG | ||
| 6068d41 (-939) | Marcella Iannuzzi | fixed output format | ||
| 144adda (-940) | Marcella Iannuzzi | new test file for reftraj | ||
| b6cd5cc (-941) | Marcella Iannuzzi | REFTRAJ with energy but no forces | ||
| d0b94cf (-942) | Marcella Iannuzzi | REFTRAJ with energy but no forces | ||
| 2171b89 (-943) | Marcella Iannuzzi | test for stop MD if SCF does not converge | ||
| adb7c67 (-944) | Marcella Iannuzzi | stop MD if SCF does not converge | ||
| 5e4b991 (-945) | Marcella Iannuzzi | stop MD if SCF does not converge | ||
| 21334a5 (-946) | Marcella Iannuzzi | comment out not used compiler names | ||
| 8e6f19a (-947) | Marcella Iannuzzi | bug fix in the definition of the volume | ||
| 3fa9ee8 (-948) | Marcella Iannuzzi | remove unused replication of EFIELD | ||
| 93fe107 (-949) | OK | correct: 3029 / 3029; 51min | Ole Schütt | Docker: fix globbing |
| 4a4d0f8 (-950) | OK | correct: 3029 / 3029; 52min | Ole Schütt | Docker: Clean build cache when critical files change |
| 7a365b3 (-951) | OK | correct: 3029 / 3029; 53min | Ole Schütt | do_regtest: Write a generic report for ci / dashboard |
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Page last updated: 2020-01-13T10:40:12