Commits · v0.5.0 · ccp5 / dlpoly-py

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Mar 04, 2025
- up version for release · 478dc8f1
  Alin Elena authored Mar 04, 2025
  
  View commits for tag v0.5.0 v0.5.0
  
  478dc8f1
Feb 20, 2025
- Merge branch 'issue_55' into 'devel' · 6d4f3061
  Alin Marin Elena authored Feb 20, 2025
  6d4f3061
- Fixes momentum density argument · 154adefe
  Harvey Devereux authored Feb 20, 2025
  
  154adefe
Feb 19, 2025
- Edit README.rst · 60aff728
  Alin Marin Elena authored Feb 19, 2025
  
  60aff728
- Edit pyproject.toml · 2091c625
  Alin Marin Elena authored Feb 19, 2025
  
  2091c625
Feb 12, 2025
- Merge branch 'fix_options' into 'devel' · bbbb37bc
  Alin Marin Elena authored Feb 12, 2025
  bbbb37bc
Feb 11, 2025
- Restore units for minimisation_tolerance · b9213362
  Harvey Devereux authored Feb 11, 2025
  
  b9213362
Feb 06, 2025
- Merge branch 'DPD_updates' into 'devel' · 2ba9adc7
  Alin Marin Elena authored Feb 06, 2025
  2ba9adc7
- Add the new CONTROL directives for charge smearing to the default new_control constructor · 96f1b59c
  Benjamin Speake authored Feb 06, 2025 and Alin Marin Elena committed Feb 06, 2025
  
  96f1b59c
Feb 05, 2025
- Merge branch 'update_params' into 'devel' · 1851c829
  Alin Marin Elena authored Feb 05, 2025
  1851c829
- Merge branch 'partial_statis' into 'devel' · 7e55af40
  Alin Marin Elena authored Feb 05, 2025
  7e55af40
- Add partial STATIS reading for default formatting · 78b0c66b
  Harvey Devereux authored Feb 05, 2025 and Alin Marin Elena committed Feb 05, 2025
  
  78b0c66b
Jan 27, 2025
- Fix correlation_update_frequency · 8856e245
  Harvey Devereux authored Jan 27, 2025
  
  8856e245
- Update with DLPOLY.Z --dump python · 3e20dbb9
  Harvey Devereux authored Jan 27, 2025
  
  3e20dbb9
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