Commits · master · Taku Watanabe / ase · GitLab

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 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
- 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
- Added more velocities in test_vasp_structure.py · 0b7175b6
  Silvan Kretschmer authored Feb 12, 2025
  
  0b7175b6
- Fixed import statement order vasp.py · 461e216b
  Silvan Kretschmer authored Feb 12, 2025
  
  461e216b
Feb 11, 2025
- Fixed velocity unit conversion and case without velocities · c21b0757
  Silvan Kretschmer authored Feb 11, 2025
  
  c21b0757
- Added test for velocity writing for VASP format · fbc203c5
  Silvan Kretschmer authored Feb 11, 2025
  
  fbc203c5
- Corrected filepointer such that reading CHGCAR works · 1f6437f3
  Silvan Kretschmer authored Feb 11, 2025
  
  1f6437f3
- Add reading / writing velocities for MD simulations with VASP · 917a3867
  Silvan Kretschmer authored Feb 11, 2025
  
  917a3867
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