Commits · master · Oliver Heymer / ase · GitLab

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Mar 19, 2025
- Added wrappers to read_espresso_ph and write_espresso_ph · 8ec52db2
  Oliver Heymer authored Mar 19, 2025
  
  8ec52db2
Mar 13, 2025
- Merge branch 'add-writing-scriv' into 'master' · 53e1938f
  Adam Jackson authored Mar 13, 2025
  53e1938f
- DOC: Add contribution guidelines for ``scriv`` for writing changelog · 6eabed18
  Yuji Ikeda authored Mar 13, 2025 and Adam Jackson committed Mar 13, 2025
  
  6eabed18
Mar 10, 2025
- Merge branch 'refactor-pubchem-tests' into 'master' · e21d2d3b
  Adam Jackson authored Mar 10, 2025
  e21d2d3b
- MAINT: Refactor tests for `ase.data.pubchem` using pytest `monkeypatch` · 9da6321c
  Yuji Ikeda authored Mar 10, 2025 and Adam Jackson committed Mar 10, 2025
  9da6321c
- Merge branch 'write-castep-geom-md' into 'master' · d5b19bb1
  Adam Jackson authored Mar 10, 2025
  d5b19bb1
- MAINT: Add `write_castep_geom` and `write_castep_md` etc. · fc0a240e
  Yuji Ikeda authored Mar 10, 2025 and Adam Jackson committed Mar 10, 2025
  fc0a240e
Mar 04, 2025
- Merge branch 'master' into 'master' · 28f6a12a
  Yuji Ikeda authored Mar 04, 2025
  28f6a12a
- improve read Lammps dump · c4b96354
  Thang authored Mar 05, 2025 and Yuji Ikeda committed Mar 04, 2025
  
  c4b96354
Mar 02, 2025
- Merge branch 'fix-1624' into 'master' · 158c8030
  Yuji Ikeda authored Mar 02, 2025
  158c8030
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
- Fix `get_duplicate_atoms` for PBCs · 60f2b10c
  Yuji Ikeda authored Feb 24, 2025
  
  60f2b10c
- Add `test_pbc` · 5296d4e3
  Yuji Ikeda authored Feb 24, 2025
  
  5296d4e3
- Separate out `test_no_duplicate_atoms` · 19b90d51
  Yuji Ikeda authored Feb 24, 2025
  
  19b90d51
- 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