Commits · master · Daniel Mejia Rodriguez / ase · GitLab

Sep 26, 2022
- Changes for xTB and cd basis · a1ba94c9
  Daniel Mejia Rodriguez authored Sep 26, 2022
  
  a1ba94c9
Sep 22, 2022
- Merge branch 'add_aims_polarization' into 'master' · 0e88eea7
  Ask Hjorth Larsen authored Sep 22, 2022
  0e88eea7
- add polarization to fhi-aims results · a4aa600a
  Prakriti Kayastha authored Sep 22, 2022 and Ask Hjorth Larsen committed Sep 22, 2022
  
  a4aa600a
Sep 21, 2022
- Merge branch 'povray-display-gamma-fix' into 'master' · 125b00be
  Ask Hjorth Larsen authored Sep 21, 2022
  125b00be
- use Display_Gamma=2.2 as suggested by mjwaters in !2767 description · 94f8dc63
  Ask Hjorth Larsen authored Sep 21, 2022
  
  94f8dc63
Sep 20, 2022
- Merge branch 'mjwaters-master-patch-44699' into 'master' · c51a4e3d
  Ask Hjorth Larsen authored Sep 20, 2022
  c51a4e3d
- Merge branch 'filecache-comm' into 'master' · 5ba97d29
  Ask Hjorth Larsen authored Sep 20, 2022
  5ba97d29
- flake · 9adedfcf
  Ask Hjorth Larsen authored Sep 20, 2022
  
  9adedfcf
- more work on communicators in filecache. This should "work", in the same... · 24fb6767
  Ask Hjorth Larsen authored Sep 20, 2022
  24fb6767
- work on adding general (non-world) comm awareness to filecache. · e8565324
  Ask Hjorth Larsen authored Sep 20, 2022
  
  e8565324
Sep 19, 2022
- Merge branch 'remove-old-cli' into 'master' · 8929a45a
  Ask Hjorth Larsen authored Sep 19, 2022
  8929a45a
- flake · 130a89a2
  Ask Hjorth Larsen authored Sep 19, 2022
  
  130a89a2
- remove old cli wrappers (ase-gui etc.). We use "ase gui" now. · c7c948dc
  Ask Hjorth Larsen authored Sep 19, 2022
  
  c7c948dc
Sep 17, 2022
- Merge branch 'fix_stress_calculation' into 'master' · 428e8d7c
  Ask Hjorth Larsen authored Sep 17, 2022
  428e8d7c
Sep 15, 2022
- Explicitly set the gamma curve. · 43a0b2e2
  Michael Waters authored Sep 15, 2022
  
  43a0b2e2
Sep 11, 2022
- Merge branch 'climb-fix-internals' into 'master' · 374eefca
  Ask Hjorth Larsen authored Sep 11, 2022
  374eefca
- DEV: add optimizer for transition state search and optimization along reaction coordinates · 69f8498c
  jamsler authored Sep 11, 2022 and Ask Hjorth Larsen committed Sep 11, 2022
  
  69f8498c
Sep 08, 2022
- fix stress calculation · a0c0fcda
  corochann authored Sep 08, 2022
  
  a0c0fcda
Sep 04, 2022
- Merge branch 'fk_add_dielectric_tensor' into 'master' · c4f6362b
  Ask Hjorth Larsen authored Sep 04, 2022
  c4f6362b
- add dielectric tensor and Born effective charges to results · d2870be6
  Florian Knoop authored Sep 04, 2022 and Ask Hjorth Larsen committed Sep 04, 2022
  
  d2870be6
Sep 02, 2022
- Merge branch 'mopac-22' into 'master' · c7e726d1
  Adam Jackson authored Sep 02, 2022
  c7e726d1
Sep 01, 2022
- Release notes update: MOPAC 22 · bf63b196
  Adam Jackson authored Sep 01, 2022
  
  bf63b196
Aug 30, 2022
- Merge branch 'neb-raise-ode12-fix' into 'master' · 5b35c8e7
  Ask Hjorth Larsen authored Aug 30, 2022
  5b35c8e7
- MOPAC test: tidy up imports, use trajectory context · 28afac7f
  Adam Jackson authored Aug 30, 2022
  28afac7f
- Merge branch 'lsubrot_typo' into 'master' · 0447ffbf
  Ask Hjorth Larsen authored Aug 30, 2022
  0447ffbf
- BUG: Typo in VASP input parameter · a13246a4
  Alexander Tygesen authored Aug 30, 2022 and Ask Hjorth Larsen committed Aug 30, 2022
  
  a13246a4
- Add a lite MOPAC test for consistent forces · bc67d6c6
  Adam Jackson authored Aug 30, 2022
  
  bc67d6c6
- Merge branch 'jamsler-master-patch-58880' into 'master' · ea0745eb
  Ask Hjorth Larsen authored Aug 30, 2022
  ea0745eb
- Remove MOPAC xfailing test; add MOPAC to Gitlab 'calculators' CI · bce5ae61
  Adam Jackson authored Aug 28, 2022
  
  bce5ae61
- Uninteresting flake8 tweaks · dd82d3c8
  Adam Jackson authored Aug 25, 2022
  
  dd82d3c8
- Migrate classic MOPAC test to factory framework · 1916c829
  Adam Jackson authored Aug 25, 2022
  
  1916c829
- Flake8 line break needed · c3ce18e7
  Adam Jackson authored Aug 25, 2022
  
  c3ce18e7
- Fix MOPAC hydrogen stretch test · 405ff89c
  Adam Jackson authored Aug 25, 2022
  405ff89c
- Mopac: add free energy (same as energy) · f7bb6175
  Adam Jackson authored Aug 07, 2022
  
  f7bb6175
- Add MOPAC to generic CH4 calculator test - but results look bad · 49ef72ef
  Adam Jackson authored Aug 07, 2022
  
  49ef72ef
- Add version detection to MOPAC calculator · d1b42325
  Adam Jackson authored Aug 07, 2022
  
  d1b42325
- Change MOPAC reference energies: HOF used for version 22+ · dcad4960
  Adam Jackson authored Aug 07, 2022
  dcad4960
- Create MOPAC test factory · 74edd1b2
  Adam Jackson authored Aug 07, 2022
  
  74edd1b2
- Mopac test: small fixes · 8b1276e6
  Adam Jackson authored Aug 04, 2022
  8b1276e6
- Mopac Calculator: other review cleanup · 11c447d2
  Adam Jackson authored Aug 01, 2022
  11c447d2