Commits · v0.4.0 · ccp5 / dlpoly-py · GitLab

Jan 10, 2024
- Merge branch 'support_shift_in_convert' into 'devel' · 2acffc06
  Alin Marin Elena authored Jan 10, 2024
  View commits for tag v0.4.0 v0.4.0
  
  2acffc06
- convert shift to force_shifted · ef9f1594
  Harvey Devereux authored Jan 10, 2024 and Alin Marin Elena committed Jan 10, 2024
  
  ef9f1594
Jan 09, 2024
- Merge branch 'fix_exercises' into 'devel' · 8e4a620b
  Alin Marin Elena authored Jan 09, 2024
  8e4a620b
- update to new controls, fix python scripts to work with pip version · d4ce7f13
  Harvey Devereux authored Jan 09, 2024 and Alin Marin Elena committed Jan 09, 2024
  
  d4ce7f13
Jan 08, 2024
- Merge branch 'update_exercies_1' into 'devel' · 4d592429
  Alin Marin Elena authored Jan 08, 2024
  4d592429
- Update exercies 1 · f5ef9f76
  Harvey Devereux authored Jan 08, 2024 and Alin Marin Elena committed Jan 08, 2024
  
  f5ef9f76
Nov 26, 2023
- Merge branch 'addCorrelationDumpFreq' into 'devel' · ec6dc8c9
  Alin Marin Elena authored Nov 26, 2023
  ec6dc8c9
Nov 16, 2023
- add correlation dump frequency · 070f30fc
  Harvey Devereux authored Oct 23, 2023
  
  070f30fc
- Merge branch 'addCurrents' into 'devel' · 93fb2a58
  Alin Marin Elena authored Nov 16, 2023
  93fb2a58
- Merge branch 'addDebugOutput' into 'devel' · 2cf13c7a
  Alin Marin Elena authored Nov 16, 2023
  2cf13c7a
- switch to print stdout and stderr, useful for gitlab CI debugging · 960260b6
  Harvey Devereux authored Nov 16, 2023
  
  960260b6
- adds Currents class · ae687277
  Harvey Devereux authored Oct 10, 2023
  ae687277
Oct 23, 2023
- Merge branch 'addTimerControl' into 'devel' · 326c385a
  Alin Marin Elena authored Oct 23, 2023
  326c385a
- adds timer yaml file option into NewControl · 99bd2657
  Harvey Devereux authored Oct 23, 2023
  
  99bd2657
Oct 10, 2023
- Merge branch 'removeEmptiesFromArgs' into 'devel' · e605894f
  Alin Marin Elena authored Oct 10, 2023
  e605894f
- catches empty '' strings left in args by stripping braces, this caused some... · 683fd02b
  Harvey Devereux authored Oct 10, 2023
  
  683fd02b
Aug 31, 2023
- Merge branch 'addASECalculator' into 'devel' · fb7aba28
  Alin Marin Elena authored Aug 31, 2023
  fb7aba28
- Add ase calculator · 5c95e293
  Harvey Devereux authored Aug 31, 2023
  
  5c95e293
Aug 24, 2023
- Merge branch 'fixControl' into 'devel' · fb34e519
  Alin Marin Elena authored Aug 24, 2023
  fb34e519
- fix correlation observable parsing · d4c6b2b8
  Harvey Devereux authored Aug 24, 2023
  
  d4c6b2b8
Aug 15, 2023
- Merge branch 'fixRDFControl' into 'devel' · 42139b08
  Alin Marin Elena authored Aug 15, 2023
  42139b08
- rdf_binsize now has units · 6c44361a
  Harvey Devereux authored Aug 15, 2023
  
  6c44361a
Aug 14, 2023
- Merge branch 'fixMSD' into 'devel' · c3c114cf
  Alin Marin Elena authored Aug 14, 2023
  c3c114cf
- MSD in DLPoly object, fixes some bugs, adds some tests · 9535cae0
  Harvey Devereux authored Aug 14, 2023
  
  9535cae0
Jul 26, 2023
- Merge branch 'addDerivedCORData' into 'devel' · 74af8477
  Alin Marin Elena authored Jul 26, 2023
  74af8477
- Add derived cor data · c5028b27
  Harvey Devereux authored Jul 26, 2023
  
  c5028b27
May 16, 2023
- Merge branch 'addCorrelationIO' into 'devel' · a5ffaf15
  Alin Marin Elena authored May 16, 2023
  a5ffaf15
May 10, 2023
- cor file now redirected, support io_file_cor control option · cc6ff071
  Harvey Devereux authored May 10, 2023
  
  cc6ff071
- style · 626d489e
  Harvey Devereux authored May 10, 2023
  
  626d489e
- adds tests for Correlations · 3dfe4812
  Harvey Devereux authored May 10, 2023
  
  3dfe4812
- adds correlation control directives to NewControl · 4b660a2c
  Harvey Devereux authored May 10, 2023
  
  4b660a2c
May 09, 2023
- remove old distutils sphinx ways... which was removed now from python · 53a0fb42
  Alin Elena authored May 09, 2023 and Harvey Devereux committed May 09, 2023
  
  53a0fb42
- remove old distutils sphinx ways... which was removed now from python · bde7b5da
  Alin Elena authored May 09, 2023
  
  bde7b5da
- adds correlation yaml reading · 8eaf4eff
  Harvey Devereux authored May 09, 2023
  
  8eaf4eff
Mar 31, 2023
- Merge branch 'pep-8-compliance' into 'devel' · 5932f05f
  Alin Marin Elena authored Mar 31, 2023
  5932f05f
- Clean up to make pep-8 compliant · 16054d7f
  Jacob Wilkins authored Mar 31, 2023
  
  16054d7f
- Merge branch 'modernise-field' into 'devel' · a0d98351
  Alin Marin Elena authored Mar 31, 2023
  a0d98351
- Update field.py to meet PEP-8 and standardise a lot of things · 347fd299
  Jacob Wilkins authored Mar 31, 2023
  
  347fd299
Mar 02, 2023
- use communicate to wait for popep · 67e595e8
  Alin Marin Elena authored Mar 02, 2023
  
  View commits for tag v0.3.12 v0.3.12
  67e595e8
Feb 28, 2023
- bump to 0.3.11 · b5e65bd2
  alin elena authored Feb 28, 2023
  
  View commits for tag v0.3.11 v0.3.11
  b5e65bd2