Commits · qe_dipole · Kurt Irvin Rojas / ase · GitLab

Apr 19, 2024
- renamed ci file to it doesn't get triggered. · 5ac8789c
  Kurt Irvin Rojas authored Apr 19, 2024
  
  View commits for tag 3.23.0b1-fix-1 3.23.0b1-fix-1
  5ac8789c
- added changelog · fe9413fd
  Kurt Irvin Rojas authored Apr 19, 2024
  
  fe9413fd
- removed ci cause it doesn't work · a9f8fe52
  Kurt Irvin Rojas authored Apr 19, 2024
  
  a9f8fe52
- Added `append_trajectory` option in bfgs and lbfgs · 41b19f0a
  Kurt Irvin Rojas authored Apr 19, 2024
  
  41b19f0a
- First update of the README for branch · d4b3b92c
  Kurt Irvin Rojas authored Apr 19, 2024
  
  d4b3b92c
Sep 19, 2023
- Merge branch 'espresso_dipol_patch' into 'master' · fd63a853
  Ask Hjorth Larsen authored Sep 19, 2023
  fd63a853
- ENH: Espresso get_dipole_moment() functionality · f1b37b76
  Kurt Irvin Rojas authored Sep 19, 2023 and Ask Hjorth Larsen committed Sep 19, 2023
  
  f1b37b76
Sep 18, 2023
- Merge branch 'twostep_nwc' into 'master' · 223b5f34
  Ask Hjorth Larsen authored Sep 18, 2023
  223b5f34
- ENH: NWChem Calculator - Perform initial guess with different theory or basis set · 1b8f18b2
  Logan Ward authored Sep 18, 2023 and Ask Hjorth Larsen committed Sep 18, 2023
  
  1b8f18b2
- Merge branch 'mpl-polygon-fix' into 'master' · fd2bd86c
  Ask Hjorth Larsen authored Sep 18, 2023
  fd2bd86c
- Merge branch 'adjust-momenta-fixcom' into 'master' · e0569c49
  Ask Hjorth Larsen authored Sep 18, 2023
  e0569c49
- Merge branch 'master' into 'master' · a697398b
  Ask Hjorth Larsen authored Sep 18, 2023
  a697398b
- CP2K: Add multiplicity keyword and stabilize O2 test · 7272ae1b
  Matthias Krack authored Sep 18, 2023 and Ask Hjorth Larsen committed Sep 18, 2023
  
  7272ae1b
- Merge branch 'master' into 'master' · 2bbce635
  Ask Hjorth Larsen authored Sep 18, 2023
  2bbce635
- mpl.patches.Polygon: closed is now a keyword only argument · 6ff47fd5
  Jens Jørgen Mortensen authored Sep 18, 2023
  
  6ff47fd5
Sep 17, 2023
- Update releasenotes.rst · a6eb8ed9
  Yuji Ikeda authored Aug 05, 2023
  
  a6eb8ed9
- Minor-refactor `FixCom` · f24111b7
  Yuji Ikeda authored Aug 02, 2023
  
  f24111b7
- Move reference to `adjust_forces` · bc374444
  Yuji Ikeda authored Aug 02, 2023
  
  bc374444
- Add `adjust_momenta` to `FixCom` · a8b256f3
  Yuji Ikeda authored Jul 13, 2023
  
  a8b256f3
- Add test for `adjust_momenta` of `FixCom` · 9616df13
  Yuji Ikeda authored Jul 13, 2023
  
  9616df13
- Fix imports of importlib.util · 02d9b426
  Ole Schütt authored Sep 17, 2023
  
  02d9b426
Sep 16, 2023
- Merge branch 'sorted_filenames_doc' into 'master' · 9fb8dd74
  Ask Hjorth Larsen authored Sep 16, 2023
  9fb8dd74
- Merge branch 'fix-nglview' into 'master' · 4ccbb44d
  Ask Hjorth Larsen authored Sep 16, 2023
  4ccbb44d
Sep 12, 2023
- Merge branch 'master' into sorted_filenames_doc · bd7bd3ac
  Michael Walter authored Sep 12, 2023
  
  bd7bd3ac
Sep 10, 2023
- Merge branch 'refactor-dlp-io' into 'master' · e6d0bb4f
  Ask Hjorth Larsen authored Sep 10, 2023
  e6d0bb4f
- DLP4 IO Cleanup · 3ab5d291
  Jacob Wilkins authored Sep 10, 2023 and Ask Hjorth Larsen committed Sep 10, 2023
  
  3ab5d291
- Merge branch 'fix-vibrations-method' into 'master' · 05821d75
  Ask Hjorth Larsen authored Sep 10, 2023
  05821d75
Sep 08, 2023
- Add release note · 37baaf6c
  Adam Jackson authored Sep 08, 2023
  
  37baaf6c
- noisy_dimer in test_vib not used · 905c0d6d
  Gianluca Levi authored Sep 08, 2023
  
  905c0d6d
Sep 06, 2023
- Merge branch 'setups' into 'master' · a4871a27
  Ask Hjorth Larsen authored Sep 06, 2023
  a4871a27
- Merge branch 'gaussian-opt-fio' into 'master' · 6855e67e
  Ask Hjorth Larsen authored Sep 06, 2023
  6855e67e
- BUG: Fix parsing for Gaussian optimization log files · b474c2df
  Logan Ward authored Sep 06, 2023 and Ask Hjorth Larsen committed Sep 06, 2023
  
  b474c2df
- PEP8 · efc533e3
  Gianluca Levi authored Sep 06, 2023
  
  efc533e3
- Add test of frederiksen method (see ase/ase!2576 ) · 1b16ed26
  Gianluca Levi authored Sep 06, 2023
  
  1b16ed26
- Add test for `nglview` · 270451d7
  Yuji Ikeda authored Sep 06, 2023
  
  270451d7
- Suppress `RuntimeWarning` due to double-import · 7a717087
  Yuji Ikeda authored Sep 06, 2023
  
  7a717087
- Merge branch 'fix-eam-adp-typo' into 'master' · ad2ff200
  Ask Hjorth Larsen authored Sep 06, 2023
  ad2ff200
- Fix to accept `data` and `repeat` · d2c46dd8
  Yuji Ikeda authored Sep 06, 2023
  
  d2c46dd8
Sep 05, 2023
- Update setups.py · 872edf49
  Andrew Rosen authored Sep 05, 2023
  
  872edf49
- Update create_input.py · 97f6a135
  Andrew Rosen authored Sep 05, 2023
  
  97f6a135