Commits · master · David Bodesheim / ase · GitLab

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 23, 2024
- 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
- remove fluff · 915c95a6
  Ask Hjorth Larsen authored Feb 23, 2024
  
  915c95a6
- start separating "calculator stuff" from "fdf stuff" in the fdf writing · 3a8b482b
  Ask Hjorth Larsen authored Feb 23, 2024
  
  3a8b482b
- disable origin writing for now since it broke (and was untested) · 1fca3242
  Ask Hjorth Larsen authored Feb 23, 2024
  
  1fca3242
- fix type · 581d3c50
  Ask Hjorth Larsen authored Feb 23, 2024
  
  581d3c50
- simplifications of pseudopotential linking/copying · 08efd2c8
  Ask Hjorth Larsen authored Feb 23, 2024
  
  08efd2c8
- MAINT: Apply review comments · c70f48d1
  Rohit Goswami authored Feb 23, 2024
  c70f48d1
- MAINT: Cleanup and don't use atoms.info.comment · 5c085e49
  Rohit Goswami authored Feb 23, 2024
  5c085e49
- MAINT: Remove read_states · 9a7a71ac
  Rohit Goswami authored Feb 23, 2024
  9a7a71ac
- MAINT: Reduce unnecessary casts · c2071a93
  Rohit Goswami authored Feb 23, 2024
  
  c2071a93
- TST: Reduce test sharding · 6657fb22
  Rohit Goswami authored Feb 23, 2024
  
  6657fb22
- TST: Add a check for isotopes in io.eon · 072a8ad5
  Rohit Goswami authored Feb 23, 2024
  
  072a8ad5
- MAINT: Ensure no isotopes are written · 3747aa2c
  Rohit Goswami authored Feb 23, 2024
  
  3747aa2c
- MAINT: Use symbols for io.eon · 1815d5e5
  Rohit Goswami authored Feb 23, 2024
  
  1815d5e5
- MAINT: Add a comment line · c42b15ad
  Rohit Goswami authored Feb 23, 2024
  
  c42b15ad
- move class to module namespace · 3ff210c9
  Ask Hjorth Larsen authored Feb 23, 2024
  
  3ff210c9
- less indentation · e9e448c3
  Ask Hjorth Larsen authored Feb 23, 2024
  
  e9e448c3
- work on isolating file operations · a7a726a2
  Ask Hjorth Larsen authored Feb 23, 2024
  
  a7a726a2
- oops, fix wrong indentation. Also, handle directory vs pwd correctly · 8aef1bfe
  Ask Hjorth Larsen authored Feb 23, 2024
  
  8aef1bfe
- MAINT: Cleanup and reduce io.eon · d918b924
  Rohit Goswami authored Feb 23, 2024
  
  d918b924
- MAINT: Better variable names · 3805aed6
  Rohit Goswami authored Feb 23, 2024
  
  3805aed6
- MAINT: Don't store eon headers in atoms · cbda97dd
  Rohit Goswami authored Feb 23, 2024
  
  cbda97dd
- MAINT: Simply and remove unused [ase.io.eon] · cb0a9385
  Rohit Goswami authored Feb 23, 2024
  
  cb0a9385
Feb 22, 2024
- MAINT: Satisfy linter · 6301bd94
  Rohit Goswami authored Feb 22, 2024
  
  6301bd94
- TST: Call multicon reader correctly · 8ba611ce
  Rohit Goswami authored Feb 22, 2024
  
  8ba611ce
- BUG: Ensure the comment is only one line · 6a0f3452
  Rohit Goswami authored Feb 22, 2024
  
  6a0f3452
- TST: Add a roundtrip for multi-reads · 1b767499
  Rohit Goswami authored Feb 22, 2024
  
  1b767499
- MAINT: Duplicate markers for CI · eef479d4
  Rohit Goswami authored Feb 22, 2024
  
  eef479d4
- DOC: Cleanup and add for eon io · 1037a7e7
  Rohit Goswami authored Feb 22, 2024
  
  1037a7e7
- MAINT: Cleanup unused older eon writer · abfab421
  Rohit Goswami authored Feb 22, 2024
  
  abfab421
- TST: Expand and cleanup con file tests · 2f513ccf
  Rohit Goswami authored Feb 22, 2024
  
  2f513ccf
- BUG: Fix angle ordering for con files · dd759b94
  Rohit Goswami authored Feb 22, 2024
  
  dd759b94
- MAINT: No special handling for eon in formats · 3ebefc9f
  Rohit Goswami authored Feb 22, 2024
  
  3ebefc9f
- MAINT: Move markers to pyproject · f7992b2b
  Rohit Goswami authored Feb 22, 2024
  f7992b2b