1. 04 Jun, 2019 1 commit
    • Jellby's avatar
      Fix logic · 19e2926d
      Jellby authored
      Actually, a JOBIPH file may contain more roots (CI vectors) than
      states (roots used in the state averaging). It is principle possible
      to use any root in RASSI, as long as the corresponding CI vector
      available.
      19e2926d
  2. 03 Jun, 2019 1 commit
  3. 24 May, 2019 1 commit
  4. 23 May, 2019 1 commit
  5. 06 May, 2019 1 commit
  6. 03 May, 2019 1 commit
  7. 18 Apr, 2019 1 commit
  8. 10 Apr, 2019 1 commit
  9. 04 Apr, 2019 1 commit
  10. 03 Apr, 2019 1 commit
    • Jellby's avatar
      Allow COORD + TINKER · f124aea7
      Jellby authored
      If the "Expert" option is enabled, COORD and TINKER can be combined,
      where the latter will replace the coordinates (but not the atom
      names and labels) set by the former.
      f124aea7
  11. 01 Apr, 2019 1 commit
  12. 14 Mar, 2019 1 commit
  13. 12 Mar, 2019 1 commit
  14. 27 Feb, 2019 2 commits
  15. 16 Feb, 2019 1 commit
  16. 15 Feb, 2019 3 commits
  17. 14 Feb, 2019 1 commit
  18. 08 Feb, 2019 1 commit
  19. 05 Feb, 2019 1 commit
  20. 22 Jan, 2019 2 commits
  21. 21 Jan, 2019 2 commits
    • Giovanni Li Manni's avatar
      more on StochCAS docs · 57325264
      Giovanni Li Manni authored
      57325264
    • Jellby's avatar
      Some minor fixes · 75117d28
      Jellby authored
      CMake: Detect python in the main file.
             Use found python executable for dynamixtools.
      doc:   Fix title in template.
      tests: Move passing test to main suite.
             Run dynamixtools.py directly (not with python or python3)
      hooks: Do not check for sbin changes, since they are allowed in OpenMolcas
      75117d28
  22. 20 Jan, 2019 1 commit
  23. 19 Jan, 2019 2 commits
  24. 18 Jan, 2019 4 commits
  25. 17 Jan, 2019 2 commits
  26. 16 Jan, 2019 2 commits
  27. 15 Jan, 2019 2 commits
  28. 20 Dec, 2018 1 commit
    • Jellby's avatar
      Fix build jobs · 03aad5f1
      Jellby authored
      It looks like only/except does not work as advertised...
      03aad5f1