Commits · master · Kalman Szenes / OpenMolcas

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Jul 04, 2024
- initialize dmat dataset on hdf5 file also in case of gradients · 13ccb99e
  stefabat authored Jul 04, 2024
  
  13ccb99e
Jun 28, 2024
- Workaround for newer Intel compiler · af2b7efe
  Jellby authored Jun 28, 2024
  
  af2b7efe
Jun 20, 2024
- Update QCMaquis · 9ccdf1a9
  Jellby authored Jun 19, 2024
  
  9ccdf1a9
- Update GlobalArrays to v5.8.2 · 892a6b4f
  Jellby authored Jun 19, 2024
  
  892a6b4f
- Update lapack to v3.12.0 · 4bf4da16
  Jellby authored Jun 19, 2024
  
  4bf4da16
Jun 18, 2024
- rassi: Fix deallocation with reduced print level · bf53460b
  Jellby authored Jun 18, 2024
  bf53460b
- Cosmetic · ed9504fc
  Jellby authored Jun 18, 2024
  
  ed9504fc
- trying again with header format · 588123a8
  Giovanni Li Manni authored Jun 18, 2024
  
  588123a8
- fix header format · 584ba64e
  Giovanni Li Manni authored Jun 18, 2024
  
  584ba64e
Jun 17, 2024
- fixing comments to header of modified files · af27ccb1
  Giovanni Li Manni authored Jun 17, 2024
  
  af27ccb1
- updated 864 test input to test larger ROHF · 268d147a
  Giovanni Li Manni authored Jun 17, 2024
  
  268d147a
- changes to allow larger ROHF calculations · a603a6fd
  Giovanni Li Manni authored Jun 17, 2024
  
  a603a6fd
Jun 13, 2024
- rassi: changed title for 2nd-order transition strengths · ff0b5d1c
  Jellby authored Jun 13, 2024
  View commits for tag v24.06 v24.06
  
  ff0b5d1c
Jun 12, 2024
- verify: backwards compatibility · 205df5c4
  Jellby authored Jun 12, 2024
  
  205df5c4
Jun 11, 2024
- Update tests · 7090ffa0
  Jellby authored Jun 11, 2024
  
  7090ffa0
- rasscf: fix diagonal Fock matrix as active orbital energies · e8a19ac8
  Jellby authored Jun 11, 2024
  
  e8a19ac8
- rassi: no nuclear contributions in antihermitian matrices · 99655ade
  Jellby authored Jun 11, 2024
  99655ade
- verify: rearrange for better multiprocessing support · cf50c8d0
  Jellby authored Jun 11, 2024
  cf50c8d0
- caspt2: fix from Yoshio · 9c293044
  Jellby authored Jun 11, 2024
  
  9c293044
- pymolcas: solve problem with undefined escape sequences · 5891281f
  Jellby authored Jun 11, 2024
  
  5891281f
May 29, 2024
- fix · c4301911
  Jellby authored May 29, 2024
  
  c4301911
- Fix ALASKA printout and cosmetics · 02a95e26
  Jellby authored May 29, 2024
  
  02a95e26
May 15, 2024
- Add test · 2b614c81
  Jellby authored May 15, 2024
  
  2b614c81
- GUGACI: Couple of size fixes · d75a1d9e
  Jellby authored May 15, 2024
  
  d75a1d9e
May 07, 2024
- CI: replace docker tag · 8a189cae
  Jellby authored May 07, 2024
  
  8a189cae
- mort: Add --select option · 4bfa1e85
  Jellby authored May 07, 2024
  
  4bfa1e85
- Properly initialize multipoles array · cfd0ee1c
  Jellby authored May 07, 2024
  
  cfd0ee1c
Apr 25, 2024
- Update tests · 175b3a12
  Jellby authored Apr 25, 2024
  
  175b3a12
- mort: Support orbital transfer between basis sets · 37d164d0
  Jellby authored Apr 25, 2024
  
  37d164d0
- Cosmetic · b0b54cd5
  Jellby authored Apr 25, 2024
  
  b0b54cd5
- Do not crash when ghost centers are close to an atom · a7a743dd
  Jellby authored Apr 25, 2024
  
  a7a743dd
Apr 24, 2024
- Remove debug statement. · daf7cbc8
  Roland Lindh authored Apr 24, 2024
  
  daf7cbc8
- Move the check. · 16665610
  Roland Lindh authored Apr 24, 2024
  
  16665610
Apr 23, 2024
- Put the info in RunHdr! · bb8cca80
  Roland Lindh authored Apr 23, 2024
  
  bb8cca80
- Merge branch 'master' into paracheck · f4e53c86
  Roland Lindh authored Apr 23, 2024
  
  f4e53c86
- Fix check so that number of nodes does not change in a restart. · 13308fed
  Roland Lindh authored Apr 23, 2024
  
  13308fed
Apr 22, 2024
- Use repeat intrinsic · 04ed8508
  Jellby authored Apr 22, 2024
  
  04ed8508
- CI: Remove docker tags · eae69c0b
  Jellby authored Apr 22, 2024
  
  eae69c0b
- Avoid temporary arrays · 8b12f692
  Jellby authored Apr 12, 2024
  
  8b12f692
Apr 11, 2024
- character parameters · 03afa2e9
  Jellby authored Apr 11, 2024
  
  03afa2e9