Commits · master · Harvey Devereux / ase

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Jan 02, 2024
- Merge branch 'pyproject' into 'master' · 2846aa90
  Ask Hjorth Larsen authored Jan 02, 2024
  2846aa90
Jan 01, 2024
- Merge branch 'fix-extxyz-doc' into 'master' · e6cac399
  Andrew Rosen authored Jan 01, 2024
  e6cac399
- DOC: Removed invalid URL from extxyz.py docstring · a335c4d3
  Alexander Stukowski authored Jan 01, 2024 and Andrew Rosen committed Jan 01, 2024
  
  a335c4d3
Dec 30, 2023
- Merge branch 'read-castep-forces' into 'master' · 4b38ceac
  Andrew Rosen authored Dec 30, 2023
  4b38ceac
- BUG: Fix unassigned constraints in `Castep.read` · 88ebab6b
  Yuji Ikeda authored Dec 30, 2023 and Andrew Rosen committed Dec 30, 2023
  
  88ebab6b
- Merge branch 'tomdemeyere-master-patch-13510' into 'master' · e7995b01
  Andrew Rosen authored Dec 30, 2023
  e7995b01
- read_espresso_ph parameter "fd" changed to "fileobj" for consistency with other read functions · 316f7cda
  Tom Demeyere authored Dec 30, 2023
  
  316f7cda
- Fix deprecation dates for Espresso IO functions · 860018fd
  Andrew Rosen authored Dec 30, 2023
  
  860018fd
- Merge branch 'readd_espresso' into 'master' · 881ece01
  Andrew Rosen authored Dec 30, 2023
  881ece01
- Lint fix · 76f28fe5
  Andrew Rosen authored Dec 29, 2023
  
  76f28fe5
- Re-add now-deprecated Espresso IO functions · 99eaf657
  Andrew Rosen authored Dec 29, 2023
  
  99eaf657
- Merge branch 'fix-getting-started' into 'master' · a2e38b81
  Andrew Rosen authored Dec 30, 2023
  a2e38b81
- Fix getting started · f751d1e3
  Anubhab Haldar authored Dec 30, 2023 and Andrew Rosen committed Dec 30, 2023
  
  f751d1e3
- Merge branch 'espresso_io' into 'master' · e2a9a511
  Andrew Rosen authored Dec 30, 2023
  e2a9a511
- ENH: Refactoring for espresso_io · 85f7df04
  Tom Demeyere authored Dec 30, 2023 and Andrew Rosen committed Dec 30, 2023
  
  85f7df04
Dec 29, 2023
- Merge branch 'DanielYang59-master-patch-01068' into 'master' · 34285e11
  Andrew Rosen authored Dec 29, 2023
  34285e11
- Merge branch 'cp2k-context' into 'master' · 0ff16b26
  Andrew Rosen authored Dec 29, 2023
  0ff16b26
- ENH: Add a public method for closing shell · 7bea6373
  Logan Ward authored Dec 29, 2023 and Andrew Rosen committed Dec 29, 2023
  
  7bea6373
Dec 28, 2023
- Fix link format. · 902e4fed
  Haoyu (Daniel) Yang authored Dec 28, 2023
  
  902e4fed
Dec 24, 2023
- Merge branch 'patch_1' into 'master' · 2335c9ab
  Andrew Rosen authored Dec 24, 2023
  2335c9ab
- phonons.py: BUG in get_band_structure method and MAINT · 19428aa7
  Stefan Bringuier authored Dec 24, 2023 and Andrew Rosen committed Dec 24, 2023
  
  19428aa7
Dec 21, 2023
- Switch " to ' · 55e3d7c2
  Andrew Rosen authored Dec 20, 2023
  
  55e3d7c2
- Undo black · 88501863
  Andrew Rosen authored Dec 20, 2023
  
  88501863
- Merge branch 'pyproject' of https://gitlab.com/ase/ase into pyproject · 6372285f
  Andrew Rosen authored Dec 20, 2023
  
  6372285f
- Add in date comments · 3ee03f5a
  Andrew Rosen authored Dec 20, 2023
  
  3ee03f5a
Dec 20, 2023
- Update pyproject.toml · 352968a9
  Andrew Rosen authored Dec 20, 2023
  
  352968a9
- fix · 1be7e7e6
  Andrew Rosen authored Dec 20, 2023
  
  1be7e7e6
- Merge branch 'pyproject' of https://gitlab.com/ase/ase into pyproject · 56bd9ffe
  Andrew Rosen authored Dec 20, 2023
  
  56bd9ffe
- Lint fix · 9b5c2b16
  Andrew Rosen authored Dec 20, 2023
  
  9b5c2b16
- Update pyproject.toml · a7380196
  Andrew Rosen authored Dec 20, 2023
  
  a7380196
- Update pyproject.toml · 4938fc65
  Andrew Rosen authored Dec 20, 2023
  
  4938fc65
- Switch to pyproject.toml · 1fd444a3
  Andrew Rosen authored Dec 20, 2023
  
  1fd444a3
Dec 18, 2023
- Merge branch 'onetep' into 'master' · 1f7fe63d
  Andrew Rosen authored Dec 18, 2023
  1f7fe63d
- ONETEP interface: performance and various bug fixes · 63c99613
  Tom Demeyere authored Dec 18, 2023 and Andrew Rosen committed Dec 18, 2023
  
  63c99613
- Merge branch 'espresso_ph_io' into 'master' · f67e5f25
  Andrew Rosen authored Dec 18, 2023
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- espresso: write and read functions for ph.x · f8659d10
  Tom Demeyere authored Dec 18, 2023 and Andrew Rosen committed Dec 18, 2023
  
  f8659d10
Dec 17, 2023
- Merge branch 'test-castep-cell-constraints' into 'master' · 6731baca
  Andrew Rosen authored Dec 17, 2023
  6731baca
- Fix constraints in `write_castep_cell` and `read_castep_cell` · 00cfa4d2
  Yuji Ikeda authored Dec 17, 2023 and Andrew Rosen committed Dec 17, 2023
  
  00cfa4d2
Dec 14, 2023
- Merge branch 'test-espresso-constraints' into 'master' · 57ce399a
  Andrew Rosen authored Dec 14, 2023
  57ce399a
- Fix constraints in `write_espresso_in` and `read_espresso_in` · faf430eb
  Yuji Ikeda authored Dec 14, 2023 and Andrew Rosen committed Dec 14, 2023
  
  faf430eb