Commits · master · 丁兆东 / ase-re · GitLab

Sep 14, 2022
- Replace geometry.py · 0958f26c
  丁兆东 authored Sep 14, 2022
  
  0958f26c
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 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
- Mopac calculator: get test working with Mopac-22 · 78850d32
  Adam Jackson authored Jul 30, 2022
  78850d32
- MOPAC Calculator: avoid false-positive in parser · da2e2ebd
  Adam Jackson authored Jul 30, 2022
  da2e2ebd
- Merge branch 'calculator-tests-mopac' into 'master' · 429542fb
  Ask Hjorth Larsen authored Aug 30, 2022
  429542fb
- Add MOPAC to calculator test CI · 22568f50
  Adam Jackson authored Aug 30, 2022
  22568f50
- Merge branch 'katya-zossi-master-patch-94562' into 'master' · fc2ff6b6
  Ask Hjorth Larsen authored Aug 30, 2022
  fc2ff6b6
Aug 29, 2022
- MAINT: fix typo for 'B' and add more atoms to dictionary · 4c76c6eb
  Katya Zossimova authored Aug 29, 2022
  
  4c76c6eb
- Fix flake8 · f3adfff8
  Sasha Fonari authored Aug 29, 2022
  
  f3adfff8
- Raise if residual is too large in ode12r solver · 3072ce4d
  Sasha Fonari authored Aug 29, 2022
  
  3072ce4d
Aug 26, 2022
- TST/DOC: fix linter · bf6b975c
  jamsler authored Aug 26, 2022
  
  bf6b975c
- TST/DOC: use correct integration grid in np.trapz · 1facb0fd
  jamsler authored Aug 26, 2022
  
  1facb0fd
Aug 16, 2022
- Merge branch 'waveman68-master-patch-94793' into 'master' · f3f15d83
  Ask Hjorth Larsen authored Aug 16, 2022
  f3f15d83
- Fix lattice constant tutorial .rst references to .py with start-after's and end-before's. · 1e1ebd0e
  Sam Broderick authored Aug 16, 2022
  
  1e1ebd0e
Aug 04, 2022
- Merge branch 'Add-IO-support-CENTCAR-from-dimer-method' into 'master' · 910f2035
  Ask Hjorth Larsen authored Aug 04, 2022
  910f2035
- The dimer method in the VTST patches for VASP creates a CENTCAR file which is... · 908caac8
  Michael Waters authored Aug 04, 2022
  908caac8
Aug 03, 2022
- Merge branch 'aims_minimal_basis' into 'master' · 4bdd8db5
  Ask Hjorth Larsen authored Aug 03, 2022
  4bdd8db5