Commits · v0.4.1 · ccp5 / dlpoly-py · GitLab

Nov 20, 2024
- Update .gitlab-ci.yml · 03a4c3b7
  Alin Marin Elena authored Nov 20, 2024
  
  View commits for tag v0.4.1 v0.4.1
  
  03a4c3b7
- Merge branch 'pyproject-toml' into 'devel' · c53355f5
  Alin Marin Elena authored Nov 20, 2024
  c53355f5
- Change to pyproject.toml form · 224ae9e2
  Jacob Wilkins authored Jun 25, 2024
  
  224ae9e2
- Merge branch 'update_currents_format' into 'devel' · 955c8e54
  Alin Marin Elena authored Nov 20, 2024
  955c8e54
- Update currents format · 99a987ac
  Harvey Devereux authored Nov 20, 2024 and Alin Marin Elena committed Nov 20, 2024
  
  99a987ac
Jul 24, 2024
- Merge branch 'numpy-documentation' into 'devel' · f9e12666
  Jacob Wilkins authored Jul 24, 2024
  f9e12666
- Update docs to numpydoc style · c727b0e1
  Jacob Wilkins authored Jun 06, 2024
  
  c727b0e1
- Merge branch 'fix-default-load' into 'devel' · 303c8a32
  Jacob Wilkins authored Jul 24, 2024
  303c8a32
Jun 14, 2024
- Add option to disable loading default params · b4c7c844
  Jacob Wilkins authored Jun 14, 2024
  
  b4c7c844
Jun 07, 2024
- Merge branch 'support_currents' into 'devel' · 2bc91c37
  Alin Marin Elena authored Jun 07, 2024
  2bc91c37
- Fix currents setting, restore in NewControl::write · fff6cc01
  Harvey Devereux authored Jun 07, 2024 and Alin Marin Elena committed Jun 07, 2024
  
  fff6cc01
Jun 05, 2024
- Merge branch 'nacl' into 'devel' · e1923e17
  Alin Marin Elena authored Jun 05, 2024
  e1923e17
- Apply 1 suggestion(s) to 1 file(s) · 3ae7f11b
  Alin Marin Elena authored Jun 05, 2024 and Alin Elena committed Jun 05, 2024
  3ae7f11b
- update · 04c70b83
  Alin Marin Elena authored Jan 11, 2024 and Alin Elena committed Jun 05, 2024
  
  04c70b83
- add nacl self contained example using ase and dlpoly-py · bb29bfff
  Alin Marin Elena authored Jan 11, 2024 and Alin Elena committed Jun 05, 2024
  
  bb29bfff
- Merge branch 'water' into 'devel' · c1c5699d
  Alin Marin Elena authored Jun 05, 2024
  c1c5699d
- Merge branch 'fix_calculator' into 'devel' · baf652fa
  Alin Marin Elena authored Jun 05, 2024
  baf652fa
- Adds profile option in calculator · 7cceac0f
  Harvey Devereux authored Jun 05, 2024 and Alin Marin Elena committed Jun 05, 2024
  
  7cceac0f
- Merge branch 'imcon-enum' into 'devel' · 6f60308d
  Alin Marin Elena authored Jun 05, 2024
  6f60308d
May 31, 2024
- Merge branch 'add-molecule-count' into 'devel' · a2dded76
  Jacob Wilkins authored May 31, 2024
  a2dded76
- Add count variable to Field.add_molecule · abbaa6b1
  Jacob Wilkins authored May 31, 2024
  
  abbaa6b1
May 24, 2024
- Merge branch 'update_cor_format' into 'devel' · 5fbf0846
  Alin Marin Elena authored May 24, 2024
  5fbf0846
- Update cor format · 93f06311
  Harvey Devereux authored May 24, 2024 and Alin Marin Elena committed May 24, 2024
  
  93f06311
- Merge branch 'str-repr-control' into 'devel' · 97c9c6d4
  Harvey Devereux authored May 24, 2024
  97c9c6d4
May 23, 2024
- Add str and repr for NewControl as well as some utility functions · 7666e506
  Jacob Wilkins authored May 10, 2024
  
  7666e506
- Merge branch 'cached-prop' into 'devel' · 0f80b5dc
  Harvey Devereux authored May 23, 2024
  0f80b5dc
- Change DLP outputs to `cached_property`s · c19c5c1f
  Jacob Wilkins authored May 23, 2024 and Harvey Devereux committed May 23, 2024
  
  c19c5c1f
- Merge branch 'expand-new-control-reads' into 'devel' · f2d28217
  Harvey Devereux authored May 23, 2024
  f2d28217
May 22, 2024
- Add alternative input styles for `NewControl.read` · f6924ab8
  Jacob Wilkins authored May 22, 2024
  
  f6924ab8
May 17, 2024
- Merge branch 'remove_default_tabxxx' into 'devel' · cf5d6896
  Alin Marin Elena authored May 17, 2024
  cf5d6896
- Remove Path defaults for TABXXX files · b3c51d0b
  Harvey Devereux authored May 17, 2024 and Alin Marin Elena committed May 17, 2024
  
  b3c51d0b
- Merge branch 'clean-up-tests' into 'devel' · ea15c097
  Alin Marin Elena authored May 17, 2024
  ea15c097
- Clean up dlpoly-py tests and make them location independent · 30fb05d3
  Jacob Wilkins authored May 10, 2024
  
  30fb05d3
- Merge branch 'fix-cor-file' into 'devel' · e37f82af
  Alin Marin Elena authored May 17, 2024
  e37f82af
- Fix issue with correlations file. · 7f0454f5
  Jacob Wilkins authored May 17, 2024 and Alin Marin Elena committed May 17, 2024
  
  7f0454f5
- Merge branch 'update-version' into 'devel' · 32085d48
  Alin Marin Elena authored May 17, 2024
  32085d48
- Update required Python version in README.rst · 34717132
  Jacob Wilkins authored May 17, 2024 and Alin Marin Elena committed May 17, 2024
  
  34717132
- Merge branch 'improve_tab_tests' into 'devel' · 917fba7a
  Alin Marin Elena authored May 17, 2024
  917fba7a
- Test all tab files and cleanup · 9a466718
  Harvey Devereux authored May 17, 2024 and Alin Marin Elena committed May 17, 2024
  
  9a466718
May 10, 2024
- Add Enum for Imcon and LoD · 33f50f5b
  Jacob Wilkins authored May 10, 2024
  
  33f50f5b