Commits · master · Shibu Meher / ase

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Apr 12, 2024
- Merge branch 'abc_fire' into 'master' · f584ffb4
  Andrew Rosen authored Apr 12, 2024
  f584ffb4
- Implementation of FIRE2.0 and ABCFIRE · 58894265
  Sebastian Echeverri Restrepo authored Apr 12, 2024 and Andrew Rosen committed Apr 12, 2024
  
  58894265
- Merge branch 'sourcery3' into 'master' · 46b53fa5
  Andrew Rosen authored Apr 12, 2024
  46b53fa5
- Sourcery dict comprehension and related fixes · 1e2049b1
  Andrew Rosen authored Apr 12, 2024
  
  1e2049b1
- Merge branch 'sourcery2' into 'master' · dadec6c4
  Andrew Rosen authored Apr 12, 2024
  dadec6c4
- sourcery fixes d-f · ae829078
  Andrew Rosen authored Apr 12, 2024
  
  ae829078
- Merge branch 'sourcery1' into 'master' · 61cb34d4
  Andrew Rosen authored Apr 12, 2024
  61cb34d4
- Sourcery fixes a-c · 5ac04cf6
  Andrew Rosen authored Apr 12, 2024
  
  5ac04cf6
- Merge branch 'ruffc4' into 'master' · 3afa3e11
  Andrew Rosen authored Apr 12, 2024
  3afa3e11
- Ruff C4 fix · 04eceeb8
  Andrew Rosen authored Apr 12, 2024
  
  04eceeb8
- Merge branch 'ruff_ruf' into 'master' · b2d89eeb
  Andrew Rosen authored Apr 12, 2024
  b2d89eeb
- Merge branch 'ruff_rse' into 'master' · 16455981
  Andrew Rosen authored Apr 12, 2024
  16455981
- Merge branch 'ruff_ret' into 'master' · a6588ba4
  Andrew Rosen authored Apr 12, 2024
  a6588ba4
- Merge branch 'ruffpt' into 'master' · 0705de4e
  Andrew Rosen authored Apr 12, 2024
  0705de4e
- Merge branch 'ruffpl' into 'master' · 7af3e266
  Andrew Rosen authored Apr 12, 2024
  7af3e266
- Merge branch 'ruff_pie' into 'master' · 424dc353
  Andrew Rosen authored Apr 12, 2024
  424dc353
- Apply "RUF" ruff fixes · bca91f74
  Andrew Rosen authored Apr 11, 2024
  
  bca91f74
- Apply ruff RSE fixes · 22486f52
  Andrew Rosen authored Apr 11, 2024
  
  22486f52
- Apply ruff RET fixes · 93004a22
  Andrew Rosen authored Apr 11, 2024
  
  93004a22
- Apply ruff PT fixes · 4f168e82
  Andrew Rosen authored Apr 11, 2024
  
  4f168e82
- Apply ruff PL fixes · e4eac0a4
  Andrew Rosen authored Apr 11, 2024
  
  e4eac0a4
- ruff FBT003 fixes · 90f0b681
  Andrew Rosen authored Apr 11, 2024
  
  90f0b681
- Merge branch 'ruff1' into 'master' · bd785f73
  Andrew Rosen authored Apr 12, 2024
  bd785f73
- Merge branch 'isort' into 'master' · 96a5ff0d
  Andrew Rosen authored Apr 12, 2024
  96a5ff0d
- Minimal ruff fixes · afa5d9f4
  Andrew Rosen authored Apr 11, 2024
  
  afa5d9f4
- `isort .` · d89076f4
  Andrew Rosen authored Apr 11, 2024
  
  d89076f4
Apr 10, 2024
- Merge branch 'gaussian-dipole' into 'master' · 403da5a4
  Andrew Rosen authored Apr 10, 2024
  403da5a4
- Add additional dipole-moment parser from `l601.exe` in `read_gaussian_out`... · 818aa3a8
  Yuji Ikeda authored Apr 10, 2024 and Andrew Rosen committed Apr 10, 2024
  818aa3a8
- Merge branch 'delitem-results' into 'master' · ce655679
  Andrew Rosen authored Apr 10, 2024
  ce655679
- Revert "Merge branch 'gaussian-dipole' into 'master'" · 513fdb0f
  Andrew Rosen authored Apr 09, 2024
  513fdb0f
- Merge branch 'gaussian-dipole' into 'master' · a1061f38
  Andrew Rosen authored Apr 10, 2024
  a1061f38
- Add additional dipole-moment parser from `l601.exe` in `read_gaussian_out` · a2357eaa
  Yuji Ikeda authored Apr 10, 2024 and Andrew Rosen committed Apr 10, 2024
  
  a2357eaa
Apr 07, 2024
- Fix `Atoms.__delitem__` to reset `calc.results` · 01a0a567
  Yuji Ikeda authored Apr 07, 2024
  
  01a0a567
Apr 05, 2024
- Merge branch 'fix-netcdf-pytest-warning' into 'master' · 0ca67f36
  Ask Hjorth Larsen authored Apr 05, 2024
  0ca67f36
- nwchem: have a version check which is actually a test (easier debugging) · e23c325f
  Ask Hjorth Larsen authored Apr 05, 2024
  
  e23c325f
- flakes · bcf984e3
  Ask Hjorth Larsen authored Apr 05, 2024
  
  bcf984e3
- consistent variable name · 35f0adba
  Ask Hjorth Larsen authored Apr 05, 2024
  
  35f0adba
- can probably not get dftd3 version · f7763396
  Ask Hjorth Larsen authored Apr 05, 2024
  
  f7763396
- fix dftd3 factory · 1aafc85c
  Ask Hjorth Larsen authored Apr 05, 2024
  
  1aafc85c
- fix openmx data path, stdout location, species · 5857568b
  Ask Hjorth Larsen authored Apr 04, 2024
  
  5857568b