Commits · 3.21.0 · Paweł T. Jochym / ase

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This project is mirrored from https://gitlab.com/ase/ase.git. Pull mirroring updated Oct 23, 2025.

Successfully updated Oct 23, 2025.

Jan 18, 2021
- ASE version 3.21.0 · 6b8ab0be
  Ask Hjorth Larsen authored Jan 18, 2021
  
  View commits for tag 3.21.0 3.21.0
  
  6b8ab0be
- Merge branch 'netcdf-silence-warnings' into 'master' · 5c9edf64
  Ask Hjorth Larsen authored Jan 18, 2021
  5c9edf64
Jan 17, 2021
- avoid erroring when netcdf causes a warning outside our control. Relevant for newer numpy · ddb49787
  Ask Hjorth Larsen authored Jan 18, 2021
  
  ddb49787
- Merge branch 'cif-use-recommended-varnames' into 'master' · 43114b64
  Ask Hjorth Larsen authored Jan 17, 2021
  43114b64
- Merge branch 'cif-add-docstring' into 'master' · 3ae20ed1
  Ask Hjorth Larsen authored Jan 17, 2021
  3ae20ed1
- docstring · 49752339
  Ask Hjorth Larsen authored Jan 17, 2021
  
  49752339
- Merge branch 'vasp5_io' into 'master' · 300f7d09
  Ask Hjorth Larsen authored Jan 17, 2021
  300f7d09
- ENH: Use vasp5=True as default · 37052469
  Alexander Tygesen authored Jan 17, 2021 and Ask Hjorth Larsen committed Jan 17, 2021
  
  37052469
- replace deprecated CIF variables with recommended ones. Update release notes. Closes: #834 · 8ca9f439
  Ask Hjorth Larsen authored Jan 17, 2021
  
  8ca9f439
Jan 16, 2021
- Merge branch 'elk-fix-energy-unit' into 'master' · c0ac3499
  Ask Hjorth Larsen authored Jan 16, 2021
  c0ac3499
- update test · 7db69569
  Ask Hjorth Larsen authored Jan 16, 2021
  
  7db69569
- correct unit of Elk eigenvalues · cf709d3f
  Ask Hjorth Larsen authored Jan 16, 2021
  
  cf709d3f
- Merge branch 'update-release-notes' into 'master' · e9e2b0d3
  Ask Hjorth Larsen authored Jan 16, 2021
  e9e2b0d3
- use :mod: not :module: · d2196528
  Ask Hjorth Larsen authored Jan 16, 2021
  
  d2196528
- add most important changes to release notes · 96d49b31
  Ask Hjorth Larsen authored Jan 16, 2021
  
  96d49b31
- Merge branch 'fix-scaled-com-without-cell' into 'master' · e5d9e883
  Ask Hjorth Larsen authored Jan 16, 2021
  e5d9e883
- Merge branch 'fix-cif-setting-trouble' into 'master' · 58a87c55
  Ask Hjorth Larsen authored Jan 16, 2021
  58a87c55
- add test for cell.rank<3 · 8979b10b
  Ask Hjorth Larsen authored Jan 16, 2021
  
  8979b10b
- fix bug with scaled coordinates of center of mass with cell rank<3 · 29f2bc29
  Ask Hjorth Larsen authored Jan 16, 2021
  
  29f2bc29
- test all the named settings · 934afd07
  Ask Hjorth Larsen authored Jan 16, 2021
  
  934afd07
- fix regression related to named settings in CIF. Add test. · f589c383
  Ask Hjorth Larsen authored Jan 16, 2021
  
  f589c383
Jan 15, 2021
- Merge branch 'vasp_cell_rank' into 'master' · e4bb737a
  Ask Hjorth Larsen authored Jan 15, 2021
  e4bb737a
- ENH: Use cell rank in the Vasp calculator · eacc4819
  Alexander Tygesen authored Jan 15, 2021
  
  eacc4819
Jan 13, 2021
- Merge branch 'vasp_always_pbc' into 'master' · 0c0987e3
  Ask Hjorth Larsen authored Jan 13, 2021
  0c0987e3
- ENH: Always have PBC on resulting atoms object from VASP, and add test · 9d93838d
  Alexander Tygesen authored Jan 13, 2021 and Ask Hjorth Larsen committed Jan 13, 2021
  
  9d93838d
Jan 08, 2021
- Merge branch 'cliexec' into 'master' · 0a4ef4b0
  Ask Hjorth Larsen authored Jan 08, 2021
  0a4ef4b0
- Merge branch 'test_dep_external' into 'master' · bbcd26c4
  Ask Hjorth Larsen authored Jan 08, 2021
  bbcd26c4
- BUG: Install test dependencies for external tests · 498ac131
  Alexander Tygesen authored Jan 08, 2021 and Ask Hjorth Larsen committed Jan 08, 2021
  
  498ac131
Jan 07, 2021
- Merge branch 'appveyor-fix-dependency' into 'master' · fbd4a3e5
  Ask Hjorth Larsen authored Jan 07, 2021
  fbd4a3e5
- install pytest-mock on appveyor · 25aee3ac
  Ask Hjorth Larsen authored Jan 07, 2021
  
  25aee3ac
Jan 06, 2021
- Merge branch 'mock_vasp_calculate' into 'master' · f012384f
  Ask Hjorth Larsen authored Jan 06, 2021
  f012384f
- TST: Mock vasp calculate · ff6cfdb1
  Alexander Tygesen authored Jan 06, 2021 and Ask Hjorth Larsen committed Jan 06, 2021
  
  ff6cfdb1
Jan 05, 2021
- Merge branch 'reset-page-number' into 'master' · 4a479702
  Ask Hjorth Larsen authored Jan 05, 2021
  4a479702
- CLI exec: Added test for -E option · f7864195
  Rashid Rafeek authored Jan 05, 2021
  
  f7864195
Jan 04, 2021
- Merge branch 'move_vasp2_to_vasp' into 'master' · b14d1636
  Ask Hjorth Larsen authored Jan 04, 2021
  b14d1636
- Parametrize VASP test in test_traj · d9dea083
  Alexander Tygesen authored Jan 04, 2021
  
  d9dea083
- readd VASP parameters in test_traj · 904f3d0f
  Alexander Tygesen authored Jan 04, 2021
  
  904f3d0f
- use new factory in test_traj, no longer obsolete · b00b1ebe
  Alexander Tygesen authored Jan 04, 2021
  
  b00b1ebe
- typo: auxiliary, not auxilliary · 6b3dcdb4
  Alexander Tygesen authored Jan 04, 2021
  
  6b3dcdb4
- Add new vasp_auxiliary.py to .coveragerc · 004857d0
  Alexander Tygesen authored Jan 04, 2021
  
  004857d0