Commits · master · hellozhaoming / ase · GitLab

Mar 15, 2024
- Update npt.py · 30fcea07
  hellozhaoming authored Mar 15, 2024
  
  30fcea07
- Update npt.py the dof of constrainted atoms should be removed since these... · 0f88a87a
  hellozhaoming authored Mar 15, 2024
  0f88a87a
Mar 07, 2024
- Merge branch 'db-select-boolean' into 'master' · 2838969f
  Ask Hjorth Larsen authored Mar 07, 2024
  2838969f
- Merge branch 'Siesta_BSC' into 'master' · e3f18e50
  Ask Hjorth Larsen authored Mar 07, 2024
  e3f18e50
- Merge branch 'Samuel-Frost-master-patch-12136' into 'master' · e7ac3151
  Ask Hjorth Larsen authored Mar 07, 2024
  e7ac3151
- Fixed formatting for ``allow_shared_calculator`` · 8786168c
  Samuel Frost authored Mar 07, 2024
  
  8786168c
Mar 06, 2024
- Merge branch 'gulp-dir' into 'master' · d208b390
  Andrew Rosen authored Mar 06, 2024
  d208b390
- Ensure the GULP calculator respects `directory` · 66ae119a
  Andrew Rosen authored Mar 06, 2024
  
  66ae119a
Mar 05, 2024
- Merge branch 'fixsym' into 'master' · 64885f58
  Andrew Rosen authored Mar 05, 2024
  64885f58
- Add the missing `todict()` method on `FixSymmetry` · de10f47e
  Andrew Rosen authored Mar 05, 2024
  
  de10f47e
Mar 01, 2024
- less, but also correct, help · d6c5a0fe
  Steen Lysgaard authored Mar 01, 2024
  
  d6c5a0fe
- lint changes · 22eefe88
  Steen Lysgaard authored Mar 01, 2024
  
  22eefe88
- raise ValueError if one tries to write a boolean as a string to a db · 55a8407a
  Steen Lysgaard authored Mar 01, 2024
  55a8407a
Feb 27, 2024
- Merge branch 'siesta-input-refactor-part2' into 'master' · 7c3844d0
  Ask Hjorth Larsen authored Feb 27, 2024
  7c3844d0
- Merge branch 'optimizer-benchmark-fix' into 'master' · d999819d
  Ask Hjorth Larsen authored Feb 27, 2024
  d999819d
- Removed unnecessary else statement in the read_ion function · 88848542
  imasmagr authored Feb 27, 2024
  
  88848542
- Make atoms-wrapper for counting steps optimizable · c35937dd
  Jens Jørgen Mortensen authored Feb 27, 2024
  
  c35937dd
Feb 26, 2024
- Merge branch 'fix-cif-ticks-error' into 'master' · 8f4d6b72
  Ask Hjorth Larsen authored Feb 26, 2024
  8f4d6b72
- Merge branch 'fix-filename-ntfs' into 'master' · e3f2ad0f
  Ask Hjorth Larsen authored Feb 26, 2024
  e3f2ad0f
- attempt to fix windows failure · 59debf88
  Ask Hjorth Larsen authored Feb 26, 2024
  
  59debf88
Feb 25, 2024
- Revert prior commit · 3fb40444
  Andrew Rosen authored Feb 25, 2024
  
  3fb40444
- Fix `pip install` · 6e4348c9
  Andrew Rosen authored Feb 25, 2024
  
  6e4348c9
- Fix `pip install` issue · d4030318
  Andrew Rosen authored Feb 25, 2024
  
  d4030318
- Merge branch 'multiEONcon' into 'master' · dc6b94d2
  Ask Hjorth Larsen authored Feb 25, 2024
  dc6b94d2
Feb 24, 2024
- flakes · 048e0324
  Ask Hjorth Larsen authored Feb 24, 2024
  
  048e0324
Feb 23, 2024
- magmoms are never none (but they may be zeros). Remove unnecessary None check · c1ef1acb
  Ask Hjorth Larsen authored Feb 23, 2024
  
  c1ef1acb
- finalize change to "yielding" instead of actually writing · dc788bac
  Ask Hjorth Larsen authored Feb 23, 2024
  
  dc788bac
- yet more yielding · 14b7969a
  Ask Hjorth Larsen authored Feb 23, 2024
  
  14b7969a
- yet more yielding · 2540bebd
  Ask Hjorth Larsen authored Feb 23, 2024
  
  2540bebd
- more yielding · b29356f4
  Ask Hjorth Larsen authored Feb 23, 2024
  
  b29356f4
- yield strings instead of writing to fd · 87479685
  Ask Hjorth Larsen authored Feb 23, 2024
  
  87479685
- bubble up symlink_pseudos logic a bit · 3aa660bf
  Ask Hjorth Larsen authored Feb 23, 2024
  
  3aa660bf
- bubble directory decision up to toplevel caller so FDFWriter needs not know a directory · cf6332ab
  Ask Hjorth Larsen authored Feb 23, 2024
  
  cf6332ab
- reduce excessive parameter passing by requiring species info up front · 114e7e01
  Ask Hjorth Larsen authored Feb 23, 2024
  
  114e7e01
- avoid requiring calc.directory inside fdf writing by bubbling up... · d8797437
  Ask Hjorth Larsen authored Feb 23, 2024
  d8797437
- fix mocking · a3684428
  Ask Hjorth Larsen authored Feb 23, 2024
  
  a3684428
- violently split fdfwriter dataclass from siesta · 50a1ab57
  Ask Hjorth Larsen authored Feb 23, 2024
  
  50a1ab57
- Merge branch 'siesta-refactor-inputs' into 'master' · 771698bb
  Ask Hjorth Larsen authored Feb 23, 2024
  771698bb
- Merge remote-tracking branch 'origin/master' into siesta-refactor-inputs · 4bdf625d
  Ask Hjorth Larsen authored Feb 23, 2024
  
  4bdf625d
- Merge branch 'siesta-output-reader' into 'master' · 97f61d0b
  Ask Hjorth Larsen authored Feb 23, 2024
  97f61d0b