Commits · master · Kazuki Morita / ase · GitLab

Feb 22, 2025
- Simplified todict() · bc8c22ff
  Kazuki Morita authored Feb 22, 2025
  
  bc8c22ff
Feb 16, 2025
- Added "todict()" to Aims class. · 15bf57e7
  Kazuki Morita authored Feb 16, 2025
  
  15bf57e7
Feb 13, 2025
- Merge branch 'pyproject-ruff' into 'master' · 16207b27
  Ask Hjorth Larsen authored Feb 13, 2025
  16207b27
Feb 12, 2025
- fix hashbangs · e53e1dbd
  Ask Hjorth Larsen authored Feb 12, 2025
  
  e53e1dbd
- format ase/utils/__init__.py as first permanently ruffed source file · a6f0ea6b
  Ask Hjorth Larsen authored Feb 12, 2025
  
  a6f0ea6b
- exclude only docs and tests from ruff format · f9de4376
  Ask Hjorth Larsen authored Feb 12, 2025
  
  f9de4376
- use sed to add "# fmt: off" in the beginning of every ordinary source file that ruff would reformat · cce025c4
  Ask Hjorth Larsen authored Feb 12, 2025
  
  cce025c4
- run ruff format --check in CI, but for now exclude all python files so this is a no-op · 53510f56
  Ask Hjorth Larsen authored Feb 12, 2025
  
  53510f56
- use consistent quotes in pyproject.toml · ca297ea8
  Ask Hjorth Larsen authored Feb 12, 2025
  
  ca297ea8
Feb 03, 2025
- Merge branch 'lammpslib_mpi_detection' into 'master' · b9c12e91
  Ask Hjorth Larsen authored Feb 03, 2025
  b9c12e91
Jan 31, 2025
- fix incomplete comment · 2910b384
  Noam Bernstein authored Jan 31, 2025
  
  2910b384
- Use recommended approach for determining if LAMMPS is using MPI, which is unsupported by LAMMPSlib · 66067e3b
  Noam Bernstein authored Jan 31, 2025
  
  66067e3b
Jan 30, 2025
- Merge branch 'isotropic-mtk-pr' into 'master' · d2d04cef
  Ask Hjorth Larsen authored Jan 30, 2025
  d2d04cef
- Merge branch 'fix_langevin_offbyone' into 'master' · 14fdd93d
  Ask Hjorth Larsen authored Jan 30, 2025
  14fdd93d
- Merge branch 'morse_neighbor_list_injection' into 'master' · 4763ef32
  Ask Hjorth Larsen authored Jan 30, 2025
  4763ef32
Jan 29, 2025
- more lint · 861d2475
  Noam Bernstein authored Jan 29, 2025
  
  861d2475
- lint · 1cac846c
  Noam Bernstein authored Jan 29, 2025
  
  1cac846c
- Add test for overriding neighbor_list function in MorsePotential · ff36808c
  Noam Bernstein authored Jan 29, 2025
  
  ff36808c
- simpler syntax for neighbor_list argument to MorsePotential · cb2e9cdc
  Noam Bernstein authored Jan 29, 2025
  
  cb2e9cdc
- lint · 34280c42
  Noam Bernstein authored Jan 29, 2025
  
  34280c42
- ase.calculators.morse.MorsePotential accepts a neighbor_list used to override... · 0ef60436
  Noam Bernstein authored Jan 29, 2025
  0ef60436
- Merge branch '3.14-pickle-dumps-fix' into 'master' · 226845d3
  Ask Hjorth Larsen authored Jan 29, 2025
  226845d3
- Test empty array · 89a3e9f4
  Jens Jørgen Mortensen authored Jan 29, 2025
  
  89a3e9f4
- Use repr() instead of pickle.dumps() to compare objects · bcb54964
  Jens Jørgen Mortensen authored Jan 29, 2025
  
  bcb54964
Jan 21, 2025
- Merge branch '1608-cellawarebfgs-steps-bug' into 'master' · 749f00ed
  Ask Hjorth Larsen authored Jan 21, 2025
  749f00ed
- Lose extra space in docstrings · 605f2ef1
  Ask Hjorth Larsen authored Jan 21, 2025
  
  605f2ef1
- fix bug · 737f7393
  Thorbjørn Skovhus authored Jan 21, 2025
  
  737f7393
- update test · 679fc04f
  Thorbjørn Skovhus authored Jan 21, 2025
  
  679fc04f
- hit bug · 032b52bb
  Thorbjørn Skovhus authored Jan 21, 2025
  
  032b52bb
Jan 20, 2025
- Fix barostat mass · 4bdc6171
  Kohei Shinohara authored Jan 20, 2025
  
  4bdc6171
- Keep global number of atoms · 4837df92
  Kohei Shinohara authored Jan 20, 2025
  
  4837df92
- Use ASE unit for pressure · 5be81bb4
  Kohei Shinohara authored Jan 20, 2025
  
  5be81bb4
Jan 18, 2025
- Merge branch 'espresso_io_fix' into 'master' · 68c62f3f
  Andrew Rosen authored Jan 18, 2025
  68c62f3f
- Bugfix: espresso_out alat reading · 909360d1
  Tom Demeyere authored Jan 18, 2025 and Andrew Rosen committed Jan 18, 2025
  
  909360d1
Jan 14, 2025
- Merge branch 'gpaw_out' into 'master' · eea53a31
  Jens Jørgen Mortensen authored Jan 14, 2025
  eea53a31
Jan 10, 2025
- Make ruff shut up. · 1db6b801
  Jakob Schiøtz authored Jan 10, 2025
  
  1db6b801
- Code cleanup. · a8a10872
  Jakob Schiøtz authored Jan 10, 2025
  
  a8a10872
- Add tests for Bussi and NoseHooverChainNVT to test_nvt_npt. · 0c90ebf8
  Jakob Schiøtz authored Jan 10, 2025
  
  0c90ebf8
- Add Langevin to test_nvt_npt.py · 2cd6d0a8
  Jakob Schiøtz authored Jan 10, 2025
  
  2cd6d0a8
- Let test_nvt_npt.py take over for test_langevin_offbyone.py · 6ebe347c
  Jakob Schiøtz authored Jan 10, 2025
  
  6ebe347c