Commits · master · Pavel Ondračka / ase · GitLab

Sep 03, 2025
- Merge branch '1732-rename-npt' into 'master' · 4594c907
  Adam Jackson authored Sep 03, 2025
  4594c907
- Rename NPT->MelchionnaNPT, add alias · 30fd01f4
  Adam Jackson authored Sep 03, 2025
  
  30fd01f4
Sep 01, 2025
- Merge branch 'AndrewRosen-master-patch-01442' into 'master' · 6d710531
  Andrew Rosen authored Sep 01, 2025
  6d710531
- Add ISEARCH = 1 to Vasp `int_keys` plus a few others starting with "A" and "B" · bc03993e
  Andrew Rosen authored Sep 01, 2025
  
  bc03993e
Aug 28, 2025
- Merge branch 'docs_link_optimizer_tests' into 'master' · 11bda6f3
  Adam Jackson authored Aug 28, 2025
  11bda6f3
- Merge branch 'fix-1723' into 'master' · b11fbb9d
  Yuji Ikeda authored Aug 28, 2025
  b11fbb9d
- Add year to link · d63bc188
  Seán Kavanagh authored Aug 07, 2025 and Adam Jackson committed Aug 28, 2025
  
  d63bc188
- Add link to optimizer MLIP tests · 59d3e1d9
  Seán Kavanagh authored Jul 28, 2025 and Adam Jackson committed Aug 28, 2025
  
  59d3e1d9
- Refactor based on suggestions · 09dd444a
  Yuji Ikeda authored Aug 28, 2025
  
  09dd444a
- Update `changelog.d` · a2e9371d
  Yuji Ikeda authored Aug 22, 2025
  
  a2e9371d
- Add `test_general_triclinic_box` for "data" · c2bbcd36
  Yuji Ikeda authored Aug 22, 2025
  
  c2bbcd36
- Use `read_lammps_data` directly · 73580104
  Yuji Ikeda authored Aug 22, 2025
  
  73580104
- Add `test_general_triclinic_box` for "dump" · 39f0750b
  Yuji Ikeda authored Aug 22, 2025
  
  39f0750b
- Parse general box in `read_lammps_dump_binary` · 4f03f97c
  Yuji Ikeda authored Aug 22, 2025
  
  4f03f97c
- Parse general trcl. box in `read_lammps_dump_text` · 3ca7329f
  Yuji Ikeda authored Aug 21, 2025
  
  3ca7329f
- Separate `_parse_box_bound` · 8c956e6b
  Yuji Ikeda authored Aug 21, 2025
  
  8c956e6b
- Parse general triclinic box · bea926ed
  Yuji Ikeda authored Aug 21, 2025
  
  bea926ed
- Add `_make_cell` · 13ca2a84
  Yuji Ikeda authored Aug 21, 2025
  
  13ca2a84
- Ruff · 06992392
  Yuji Ikeda authored Aug 21, 2025
  
  06992392
- Merge branch 'lammpslib_kokkos' into 'master' · 0b1249c5
  Ask Hjorth Larsen authored Aug 28, 2025
  0b1249c5
- Merge branch 'assert_is_a_statement' into 'master' · a4d8ae0c
  Yuji Ikeda authored Aug 28, 2025
  a4d8ae0c
- Apply 1 suggestion(s) to 1 file(s) · 78b4e49c
  Adam Jackson authored Aug 28, 2025
  
  78b4e49c
Aug 27, 2025
- clean up lammpslib docstring · 12c17e2b
  Noam Bernstein authored Aug 27, 2025
  
  12c17e2b
- ruff format new lammpslib check · 1ed9c03d
  Noam Bernstein authored Aug 27, 2025
  
  1ed9c03d
- debug new lammpslib extra cmd args and initializer tests · b0bf0a68
  Noam Bernstein authored Aug 27, 2025
  
  b0bf0a68
- remove mliapy and kokkos specific things in tests, replace with more generic... · 4f587ca3
  Noam Bernstein authored Aug 27, 2025
  4f587ca3
- Merge branch 'master' into lammpslib_kokkos · b86853a2
  Noam Bernstein authored Aug 27, 2025
  
  b86853a2
Aug 26, 2025
- Merge branch 'fix-1728' into 'master' · ed7ca7d4
  Yuji Ikeda authored Aug 26, 2025
  ed7ca7d4
Aug 25, 2025
- Merge branch 'auto-cancel-redundant-pipelines' into 'master' · bd18bd9e
  Ask Hjorth Larsen authored Aug 26, 2025
  bd18bd9e
- Merge branch 'remove-deprecated-features' into 'master' · d419d8ce
  Ask Hjorth Larsen authored Aug 25, 2025
  d419d8ce
- Update `changelog.d` · cf97b902
  Yuji Ikeda authored Aug 25, 2025
  
  cf97b902
- Parse energy and dipole from `external` · 0b215f4d
  Yuji Ikeda authored Aug 25, 2025
  
  0b215f4d
- Add `test_gaussian_out_external` · 62eb6af3
  Yuji Ikeda authored Aug 25, 2025
  
  62eb6af3
Aug 24, 2025
- Add `auto_cancel` · e69b017c
  Yuji Ikeda authored May 09, 2025
  
  e69b017c
- Merge branch 'AndrewRosen-master-patch-74017' into 'master' · 8cce7f45
  Andrew Rosen authored Aug 23, 2025
  8cce7f45
- Fix spelling of `LUSE_VDW` from ase/ase!3798 · beed2c92
  Andrew Rosen authored Aug 23, 2025
  
  beed2c92
- Merge branch 'AndrewRosen-master-patch-54889' into 'master' · 4a421a72
  Andrew Rosen authored Aug 23, 2025
  4a421a72
- Add missing `LUSE_VDW` flags · 78f40464
  Andrew Rosen authored Aug 23, 2025
  
  78f40464
Aug 22, 2025
- Merge branch 'doc-MTKNPT' into 'master' · 0f443204
  Adam Jackson authored Aug 22, 2025
  0f443204
- Remove deprecated old places of filters and MEPs · 2765b05d
  Yuji Ikeda authored Dec 12, 2024
  
  2765b05d