Commits · master · Hendrik Weiske / ase · GitLab

Apr 20, 2024
- Merge branch 'symfixer' into 'master' · 2bebea3a
  Andrew Rosen authored Apr 20, 2024
  2bebea3a
- Move `FixSymmetry` to constraints module and fix the `.todict()` method · 91a6dea2
  Andrew Rosen authored Apr 20, 2024
  
  91a6dea2
- Merge branch 'move-castep-input-files' into 'master' · 1bb232e5
  Andrew Rosen authored Apr 20, 2024
  1bb232e5
- MAINT: Move `CastepParam` and `CastepCell` into the `io` directory · bab83c64
  Yuji Ikeda authored Apr 20, 2024 and Andrew Rosen committed Apr 20, 2024
  
  bab83c64
- Merge branch 'gaussian-out-hirshfeld' into 'master' · 10e77bc6
  Andrew Rosen authored Apr 20, 2024
  10e77bc6
- Parse atomic charges in `read_gaussian_out` · f70e91b1
  Yuji Ikeda authored Apr 20, 2024 and Andrew Rosen committed Apr 20, 2024
  
  f70e91b1
- Merge branch 'bzplot' into 'master' · 0618bfd0
  Andrew Rosen authored Apr 20, 2024
  0618bfd0
- Fix bz_plot testing · 3f2b209c
  Andrew Rosen authored Apr 20, 2024
  
  3f2b209c
- Merge branch 'rattle-docs' into 'master' · d65eee0a
  Andrew Rosen authored Apr 20, 2024
  d65eee0a
- DOC: Expand docs for atoms.ratttle to explain seed. · 66d3c01b
  Andrew Peterson authored Apr 20, 2024 and Andrew Rosen committed Apr 20, 2024
  
  66d3c01b
Apr 19, 2024
- Merge branch 'numpy-2' into 'master' · 5f231026
  Ask Hjorth Larsen authored Apr 19, 2024
  5f231026
- Revert "trapz -> trapezoid" · 6314ba1a
  Jens Jørgen Mortensen authored Apr 19, 2024
  6314ba1a
- trapz -> trapezoid · f4de8928
  Jens Jørgen Mortensen authored Apr 19, 2024
  
  f4de8928
- float_ -> float64 · 096208a3
  Jens Jørgen Mortensen authored Apr 19, 2024
  
  096208a3
- More ptp + Inf -> inf · 065ad668
  Jens Jørgen Mortensen authored Apr 19, 2024
  
  065ad668
- Merge branch 'fix-__array__-signature' into numpy-2 · 18c48fe2
  Jens Jørgen Mortensen authored Apr 19, 2024
  
  18c48fe2
Apr 18, 2024
- Merge branch 'MD_docs' into 'master' · d41b9904
  Andrew Rosen authored Apr 18, 2024
  d41b9904
- DOC: Small update to velocity distro docstrings. · 089881a1
  Andrew Peterson authored Apr 18, 2024 and Andrew Rosen committed Apr 18, 2024
  
  089881a1
Apr 16, 2024
- Merge branch 'niggli-generalize-pbc' into 'master' · b63b0510
  Ask Hjorth Larsen authored Apr 16, 2024
  b63b0510
- Flake8 · 51e68759
  Mikkel Ohm Sauer authored Apr 16, 2024
  
  51e68759
- Added test for non-orthogonality along · cccb6fa9
  Mikkel Ohm Sauer authored Apr 16, 2024
  cccb6fa9
- Reduced strictness of orthogonality check, and · ccaaec3b
  Mikkel Ohm Sauer authored Apr 16, 2024
  ccaaec3b
- Cleaned imports and flake8 fixes · 830b0a2d
  Mikkel Ohm Sauer authored Apr 16, 2024
  
  830b0a2d
- Generalized to work with non-periodic lattices along any dimension · 6ea55ca3
  Mikkel Ohm Sauer authored Apr 16, 2024
  
  6ea55ca3
- the niggli_reduce(atoms) function is still not generalized to work with any... · 9e7e460f
  Ask Hjorth Larsen authored Apr 16, 2024
  9e7e460f
Apr 15, 2024
- Merge branch 'enhance_bz_plot' into 'master' · fd3e7cb8
  Andrew Rosen authored Apr 15, 2024
  fd3e7cb8
- ✨ ENH: add functionality repeat and transform to bz_plot in ase.dft.bz · cc00eea6
  Ryuichi Arafune authored Apr 15, 2024 and Andrew Rosen committed Apr 15, 2024
  
  cc00eea6
- Merge branch 'fix_sphinx_latex' into 'master' · 4cb9e41f
  Andrew Rosen authored Apr 15, 2024
  4cb9e41f
- 💡 succeed in generating pdf · dd4b4fb7
  Ryuichi Arafune authored Apr 15, 2024 and Andrew Rosen committed Apr 15, 2024
  
  dd4b4fb7
- Merge branch '1446-avoiding-world-barrier' into 'master' · d7fbe3d2
  Ask Hjorth Larsen authored Apr 15, 2024
  d7fbe3d2
- Merge branch 'master' into 1446-avoiding-world-barrier · 3c2fa537
  Ask Hjorth Larsen authored Apr 15, 2024
  
  3c2fa537
Apr 13, 2024
- Revert "Merge branch 'delitem-results' into 'master'" · dc86a19a
  Yuji Ikeda authored Apr 13, 2024
  dc86a19a
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
- update signature of Cell.__array__() for numpy 2.0 · d3b00aa0
  Ask Hjorth Larsen authored Apr 12, 2024
  
  d3b00aa0
- No need for copy=False here · 322aad95
  Jens Jørgen Mortensen authored Apr 12, 2024
  
  322aad95
- 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