Commits · v18.09 · Romain VEXIAU / OpenMolcas

Browse files

Sep 02, 2018
- Merge remote-tracking branch 'origin/master' into dev/sdong · 4df62e66
  MargePT2 authored Sep 02, 2018
  
  View commits for tag v18.09 v18.09
  
  4df62e66
- Added one more test in 010 to test the new keyword ORBAall (for printing the... · 86e32d71
  Sijia Dong authored Sep 02, 2018
  86e32d71
Sep 01, 2018
- Merge remote-tracking branch 'origin/master' into rysroots · 41712c07
  MargePT2 authored Sep 01, 2018
  
  41712c07
- MKL+MPI matinv hotfix · 7a9fcde9
  Denis Jelovina authored Sep 01, 2018 and MargePT2 committed Sep 01, 2018
  
  7a9fcde9
Aug 31, 2018
- Merge remote-tracking branch 'origin/master' into rysroots · ef1c56af
  MargePT2 authored Aug 31, 2018
  
  ef1c56af
- Fix #64 (sign error in genab.py) · 66c25fa4
  Jellby authored Aug 30, 2018
  66c25fa4
- Update test 770. Make hdf5 tests critical · 44ec27d0
  Jellby authored Aug 24, 2018
  44ec27d0
- Update contributors. · 6cd4a5b5
  Sijia Dong authored Aug 31, 2018
  
  6cd4a5b5
- Allow Seward to print properties of all orbitals (including virtuals) and not... · ee2c5131
  Sijia Dong authored Aug 31, 2018
  ee2c5131
- Split garble job, enable tinker, fix bug · 6d7f2714
  Jellby authored Aug 30, 2018
  6d7f2714
Aug 29, 2018
- CI: Disable NAG, enable garble+gcc · c61c32b2
  Jellby authored Aug 29, 2018
  c61c32b2
Aug 23, 2018
- Merge developer branches into daily-snapshot · 67069017
  Git Updater authored Aug 23, 2018
  67069017
Aug 22, 2018
- Fix test 310 for parallel · 9b9dda56
  Jellby authored Aug 22, 2018
  9b9dda56
- Simply do not compute anything for converged roots in david5 · 3801b8ae
  Mickael Delcey authored Aug 22, 2018
  
  3801b8ae
- Fix test 391 · 10936f6f
  Jellby authored Aug 22, 2018
  10936f6f
- Avoid computing log(0) · 0a9e2551
  Jellby authored Aug 21, 2018
  
  0a9e2551
- pymolcas: Fix for python 2.7 · d63b0be7
  Jellby authored Aug 21, 2018
  d63b0be7
- Add NAG test · 5aab2270
  Jellby authored Aug 21, 2018
  
  5aab2270
Aug 21, 2018
- Fix forgotten nconverged in david5 · 6a475cfa
  Mickael Delcey authored Aug 21, 2018
  
  6a475cfa
Aug 16, 2018
- Merge remote-tracking branch 'origin/master' into dev/MGDelcey · 845c6a44
  Mickael Delcey authored Aug 16, 2018
  
  845c6a44
Aug 11, 2018
- fixing potential mcpdft compilation issues · 8b838a18
  Andrew Sand authored Aug 11, 2018
  
  8b838a18
- Merge branch 'master' of https://gitlab.com/Molcas/OpenMolcas into dev/sandx · 8705de43
  Andrew Sand authored Aug 11, 2018
  
  8705de43
Jul 31, 2018
- add zdscal_ to blas · e129ef93
  Liviu Ungur authored Aug 01, 2018
  
  e129ef93
Jul 30, 2018
- Merge remote-tracking branch 'origin/master' into dev/MGDelcey · 28bdde96
  Mickael Delcey authored Jul 30, 2018
  
  28bdde96
Jul 24, 2018
- fixed bug related to SI-PDFT · 3cb90b97
  Andrew Sand authored Jul 24, 2018
  
  3cb90b97
Jul 17, 2018
- resolved system bitswitch error for mc-pdft · a14ab19e
  Andrew Sand authored Jul 17, 2018
  
  a14ab19e
Jul 12, 2018
- added SI-PDFT functionality · 3e0a81eb
  Andrew Sand authored Jul 12, 2018
  
  3e0a81eb
- Merge branch 'master' of https://gitlab.com/Molcas/OpenMolcas into dev/sandx · f0f40f6c
  Andrew Sand authored Jul 12, 2018
  
  f0f40f6c
Jul 11, 2018
- Number of threads is unknown if OPENMP is not enabled · 3a6b7076
  Jellby authored Jul 11, 2018
  
  3a6b7076
Jul 10, 2018
- Update test for bug fix · 6e05485c
  Jellby authored Jul 10, 2018
  
  6e05485c
- RASSI: Fix bug when fixing sign of SF states · bdca4cc7
  Jellby authored Jul 10, 2018
  bdca4cc7
- Restore test file deleted by mistake in eb57db91 · 4fad4170
  Jellby authored Jul 10, 2018
  
  4fad4170
- CI: No pipelines for tags · 2d94d3f5
  Jellby authored Jul 10, 2018
  
  2d94d3f5
Jul 09, 2018
- CI: templates don't work across YAML files · 7682ad25
  Jellby authored Jul 09, 2018
  
  7682ad25
- Make exhaustive tests critical and introduce hdf5 tests · 0532327a
  Jellby authored Jul 09, 2018
  0532327a
- CI: Make compilation fail and add BIGOT to "options" · 2ebe4c91
  Jellby authored Jul 09, 2018
  
  2ebe4c91
Jul 07, 2018
- Reduce insanely tight threshold on test 034 · 3a9442f4
  Mickael Delcey authored Jul 07, 2018
  
  3a9442f4
- Forgot a few · d3683536
  Mickael Delcey authored Jul 07, 2018
  
  d3683536
Jul 06, 2018
- Fixed undefined variable type · ca220f31
  Andrew Sand authored Jul 06, 2018
  
  ca220f31
- Merge branch 'master' of https://gitlab.com/Molcas/OpenMolcas into dev/sandx · 19d7728d
  Andrew Sand authored Jul 06, 2018
  
  19d7728d