Commits · master · Shopee / ase · GitLab

Mar 01, 2025
- Edit README.rst · edae0d35
  asen ricis authored Mar 01, 2025
  
  edae0d35
Feb 26, 2025
- Merge branch 'castep-xc' into 'master' · 716db12c
  Yuji Ikeda authored Feb 26, 2025
  716db12c
Feb 25, 2025
- Merge branch 'dont-convert-unique_ids' into 'master' · bc3b3667
  Jens Jørgen Mortensen authored Feb 25, 2025
  bc3b3667
- Merge branch 'respect-the-mask' into 'master' · dd7558ad
  Ask Hjorth Larsen authored Feb 25, 2025
  dd7558ad
- Merge branch 'Changed-db-unique-ids' into 'master' · ed74ce9c
  Ask Hjorth Larsen authored Feb 25, 2025
  ed74ce9c
- Allow whitespace in sample CASTEP output · 859d4e78
  Adam Jackson authored Feb 25, 2025
  859d4e78
- Edit row.py · c8b4a2bb
  Teitur Hansen authored Feb 25, 2025
  
  c8b4a2bb
- is not -> != · cfce59b9
  Tara Maria Boland authored Feb 25, 2025
  
  cfce59b9
- dont convert unique_ids to anything else, ever xD · 99ffeed2
  Tara Maria Boland authored Feb 25, 2025
  
  99ffeed2
- Add test for CASTEP unknown XC · 3063373d
  Adam Jackson authored Feb 25, 2025
  
  3063373d
- Merge branch 'fix-tab-completion-code-generator' into 'master' · 6950bac6
  Ask Hjorth Larsen authored Feb 25, 2025
  6950bac6
- Remove trailing whitespace · 7323c962
  Adam Jackson authored Feb 25, 2025
  
  7323c962
- Set a fallback value when reading CASTEP XC functional · ef378756
  Adam Jackson authored Feb 25, 2025
  ef378756
- Add add_argument_group() method to tab-completion code-generator · 875d82fb
  Jens Jørgen Mortensen authored Feb 25, 2025
  
  875d82fb
- Merge branch 'basecalc-todict' into 'master' · 3d306e28
  Ask Hjorth Larsen authored Feb 25, 2025
  3d306e28
Feb 24, 2025
- Add a "todict()" fallback on BaseCalculator · 84bfcb21
  Adam Jackson authored Feb 24, 2025
  84bfcb21
- Added test for ensuring respecting the mask when applying deformation tensor. · 98513a30
  Mikkel Ohm Sauer authored Feb 24, 2025
  
  98513a30
Feb 19, 2025
- Merge branch 'vasp-io-split' into 'master' · 0792ae44
  Ask Hjorth Larsen authored Feb 19, 2025
  0792ae44
- docstrings · 403933be
  Ask Hjorth Larsen authored Feb 19, 2025
  
  403933be
Feb 18, 2025
- annotations from the future · a05f7c31
  Ask Hjorth Larsen authored Feb 18, 2025
  
  a05f7c31
- reintroduce readline() in brittle place · 35e4572c
  Ask Hjorth Larsen authored Feb 18, 2025
  
  35e4572c
- split vasp reader into smaller bits: Configuration vs velocities, where... · c02cda2c
  Ask Hjorth Larsen authored Feb 18, 2025
  c02cda2c
- remove default value for filename as it would crash anyway · fa0cf41c
  Ask Hjorth Larsen authored Feb 18, 2025
  
  fa0cf41c
- Merge branch 'add_vasp_velocity' into 'master' · 26f17b12
  Ask Hjorth Larsen authored Feb 18, 2025
  26f17b12
- remove commented code; add comment explaining brittleness · 88648c51
  Ask Hjorth Larsen authored Feb 18, 2025
  
  88648c51
Feb 17, 2025
- Merge branch 'proper-rng-seeding' into 'master' · 1602b248
  Ask Hjorth Larsen authored Feb 17, 2025
  1602b248
- Merge branch 'no-more-is_neb' into 'master' · 16bee809
  Ask Hjorth Larsen authored Feb 17, 2025
  16bee809
Feb 15, 2025
- final set of rng fixes · e03f655f
  Ask Hjorth Larsen authored Feb 16, 2025
  
  e03f655f
- more rng fixes · e203ef89
  Ask Hjorth Larsen authored Feb 16, 2025
  
  e203ef89
- another rng fix · 8a4e11ee
  Ask Hjorth Larsen authored Feb 16, 2025
  
  8a4e11ee
- use rng properly and rewrite some very clumsy expressions · 8039572c
  Ask Hjorth Larsen authored Feb 16, 2025
  
  8039572c
- use explicit non-global RNG also in docs · 5d1905a5
  Ask Hjorth Larsen authored Feb 15, 2025
  
  5d1905a5
- responsible rng seeding, part IV · 297a47ab
  Ask Hjorth Larsen authored Feb 15, 2025
  
  297a47ab
- responsible RNG seeding, part III · 3e095563
  Ask Hjorth Larsen authored Feb 15, 2025
  
  3e095563
- responsible rng seeding, part II · ca878800
  Ask Hjorth Larsen authored Feb 15, 2025
  
  ca878800
- responsible rng seeding · 276a1150
  Ask Hjorth Larsen authored Feb 15, 2025
  
  276a1150
Feb 14, 2025
- Fixed a significant bug. · aa91b7b9
  Mikkel Ohm Sauer authored Feb 14, 2025
  
  aa91b7b9
- Fix mask constraints also when updating the cell · 3bd67564
  Mikael Kuisma authored Feb 14, 2025
  
  3bd67564
Feb 13, 2025
- flake8 vasp_auxiliary · 790df7be
  Silvan Kretschmer authored Feb 13, 2025
  
  790df7be
- Changed vasp_read.py, removed fd.tell(), fd.seek() and vasp_auxiliary, removed fd.readline() · 3876636c
  Silvan Kretschmer authored Feb 13, 2025
  
  3876636c