Commits · master · Timothy Bergstresser / gnome-molcas

Browse files

Feb 24, 2023
- fix inputs after SS-CASPT2 changed · 2f7e2250
  Bruno Nunes Cabral Tenorio authored Feb 24, 2023
  
  2f7e2250
- corrected parameters OCA · c62e93f7
  Bruno Nunes Cabral Tenorio authored Feb 24, 2023
  
  c62e93f7
Feb 22, 2023
- Small logic fix for onlyroot · 41f22e04
  stefabat authored Feb 22, 2023
  
  41f22e04
- Fix SS-CASPT2 with MULT bug · 822f215d
  stefabat authored Feb 22, 2023
  
  822f215d
Feb 16, 2023
- Rearrange CI configuration to allow outsourcing · 047e1685
  Jellby authored Feb 14, 2023
  
  047e1685
Feb 15, 2023
- Fix HDF5 variables · 6a9b4fb4
  Jellby authored Feb 15, 2023
  
  6a9b4fb4
Feb 14, 2023
- Cosmetics · 42220f32
  Jellby authored Feb 14, 2023
  
  42220f32
Feb 11, 2023
- apply a threshold on prwf_biorth.F90 · 03265f62
  Bruno Nunes Cabral Tenorio authored Feb 11, 2023
  
  View commits for tag v23.02 v23.02
  
  03265f62
Feb 08, 2023
- Update tests · 2ccd2587
  Jellby authored Feb 08, 2023
  
  2ccd2587
- RASSCF/ALASKA: Fix SS gradients after SA · b137708d
  Jellby authored Feb 08, 2023
  b137708d
- CI: save and fetch timing information · 0a163ee9
  Jellby authored Feb 08, 2023
  
  0a163ee9
- Cosmetics and style · 48a2fb2b
  Jellby authored Feb 08, 2023
  
  48a2fb2b
- doc: tweaks and fixes · 5d510d5c
  Jellby authored Feb 08, 2023
  
  5d510d5c
Feb 03, 2023
- use correct commit to generate test · 3c8dda1f
  Vladislav Kochetov authored Feb 03, 2023
  
  3c8dda1f
- regenerate test with smaller amplitude · d3f0831a
  Vladislav Kochetov authored Feb 03, 2023
  
  d3f0831a
- shorten amp · 71972d7d
  Vladislav Kochetov authored Feb 03, 2023
  
  71972d7d
- shorten test · d00b4e0f
  Vladislav Kochetov authored Feb 03, 2023
  
  d00b4e0f
- ease test · 17db7991
  Vladislav Kochetov authored Feb 03, 2023
  
  17db7991
- regenerate test · 5726eb33
  Vladislav Kochetov authored Feb 02, 2023
  
  5726eb33
- remove abstract interface · 806b2f8c
  Vladislav Kochetov authored Feb 02, 2023
  
  806b2f8c
- simplify test 603 · 00536174
  Vladislav Kochetov authored Feb 01, 2023
  
  00536174
- modify hamiltonian for reduced basis and update test · daa05d43
  Vladislav Kochetov authored Feb 01, 2023
  
  daa05d43
- prepare to make test easier · d24f854a
  Vladislav Kochetov authored Feb 01, 2023
  
  d24f854a
- fix style and regenerate 603 test · 1239d5e0
  Vladislav Kochetov authored Feb 01, 2023
  
  1239d5e0
- update test · 29ad54fd
  Vladislav Kochetov authored Feb 01, 2023
  
  29ad54fd
- update test and style changes · 986c9bc7
  Vladislav Kochetov authored Feb 01, 2023
  
  986c9bc7
- revert 603 test · 556f64f5
  Vladislav Kochetov authored Feb 01, 2023
  
  556f64f5
- nag compiler and style issues · 671004d3
  Vladislav Kochetov authored Feb 01, 2023
  
  671004d3
- regenerate rhodyn test and modernize rassi · 8e22499c
  Vladislav Kochetov authored Jan 31, 2023
  
  8e22499c
- rhodyn update · cb1fcfff
  Vladislav Kochetov authored Jan 31, 2023
  
  cb1fcfff
- sort includes and make test work · 2531be07
  Vladislav Kochetov authored Jan 25, 2023
  
  2531be07
- clean rhodyn code · 67119214
  Vladislav Kochetov authored Jan 25, 2023
  
  67119214
- test fixed · 58e02421
  Vladislav Kochetov authored Jan 23, 2023
  
  58e02421
- add test · ca22d481
  Vladislav Kochetov authored Jan 23, 2023
  
  ca22d481
- kmax parameter · 319ea7b1
  Vladislav Kochetov authored Jan 12, 2023
  
  319ea7b1
- sph propagation · cb1cac21
  Vladislav Kochetov authored Oct 04, 2022
  
  cb1cac21
Feb 02, 2023
- add test with correct version information · 705a8268
  Felix Plasser authored Feb 02, 2023
  
  705a8268
- Update doc for WFA · c516ef40
  Felix Plasser authored Feb 02, 2023
  
  c516ef40
- WFA update · 0710a4da
  Felix Plasser authored Feb 02, 2023
  0710a4da
Jan 30, 2023
- fixed one more line in hfcts.f header · b895e5de
  Jochen Autschbach authored Jan 30, 2023
  
  b895e5de