Commits · 5.3.0-pre · ccp5 / dl-poly

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Mar 04, 2025
- Adds strain tensor calculation · 098bfba9
  Harvey Devereux authored Mar 04, 2025 and Alin Marin Elena committed Mar 04, 2025
  
  View commits for tag 5.3.0-pre 5.3.0-pre
  
  098bfba9
- Fix documentation typos in input_files and DPD · c99d4734
  Harvey Devereux authored Mar 04, 2025 and Alin Marin Elena committed Mar 04, 2025
  
  c99d4734
- Error if a cell vector is 0 · 78695772
  Harvey Devereux authored Mar 04, 2025
  
  78695772
Feb 24, 2025
- Improve cor deport and reciept performance, fix de-syncing distributed correlators. · 578860da
  Harvey Devereux authored Feb 24, 2025 and Alin Marin Elena committed Feb 24, 2025
  
  578860da
Feb 20, 2025
- DPD updates · fd368346
  Benjamin Speake authored Feb 20, 2025 and Michael Seaton committed Feb 20, 2025
  
  fd368346
Feb 18, 2025
- Add heating and cooling · 5fed3087
  Harvey Devereux authored Feb 18, 2025 and Alin Marin Elena committed Feb 18, 2025
  
  5fed3087
- Remove unused variables and ei_cont_frac_for · 427f8fb5
  Harvey Devereux authored Feb 18, 2025 and Alin Marin Elena committed Feb 18, 2025
  
  427f8fb5
- Error message for X_VECTORs without '[', or ']' · 568b3fc2
  Harvey Devereux authored Feb 18, 2025 and Alin Marin Elena committed Feb 18, 2025
  
  568b3fc2
- Fix warnings in units · 221fcc62
  Harvey Devereux authored Feb 18, 2025 and Alin Marin Elena committed Feb 18, 2025
  
  221fcc62
- Refactor integrators · 494690c2
  Harvey Devereux authored Feb 18, 2025 and Alin Marin Elena committed Feb 18, 2025
  
  494690c2
Feb 13, 2025
- Update python dump formatting · d6b14ca9
  Harvey Devereux authored Feb 13, 2025 and Alin Marin Elena committed Feb 13, 2025
  
  d6b14ca9
Jan 21, 2025
- Add momentum density · c2f94eb5
  Harvey Devereux authored Jan 21, 2025 and Alin Marin Elena committed Jan 21, 2025
  
  c2f94eb5
- Test sarurnd against SARU reference, and make it consistent with it · 37497242
  Harvey Devereux authored Jan 21, 2025 and Alin Marin Elena committed Jan 21, 2025
  
  37497242
Jan 17, 2025
- Update REVCON doc · f50c0e95
  Harvey Devereux authored Jan 17, 2025 and Alin Marin Elena committed Jan 17, 2025
  
  f50c0e95
Jan 08, 2025
- Refactored, corrected, and expanded dpd thermostat · 7b7a5091
  Kiran Jonathan authored Jan 08, 2025 and Harvey Devereux committed Jan 08, 2025
  
  7b7a5091
- Fixes to documentation indices · 4e5935ee
  Harvey Devereux authored Jan 08, 2025 and Alin Marin Elena committed Jan 08, 2025
  
  4e5935ee
- Adds bar as a unit · 726fada9
  Harvey Devereux authored Dec 17, 2024 and Alin Marin Elena committed Jan 08, 2025
  
  726fada9
Dec 17, 2024
- Adds per-particle data collection to metal_forces · c178fb47
  Harvey Devereux authored Dec 17, 2024 and Alin Marin Elena committed Dec 17, 2024
  
  c178fb47
Dec 13, 2024
- --dump csv now dumps a comma separated file · 66a9b595
  Harvey Devereux authored Dec 13, 2024 and Alin Marin Elena committed Dec 13, 2024
  
  66a9b595
- Handle entries without values in psinfo · b01b91c8
  Harvey Devereux authored Dec 13, 2024 and Alin Marin Elena committed Dec 13, 2024
  
  b01b91c8
Dec 03, 2024
- Adds correlations of currents · 95a78e6d
  Harvey Devereux authored Dec 03, 2024 and Alin Marin Elena committed Dec 03, 2024
  
  95a78e6d
- issue2071: Modified 2T-MD Cutoff in E-P Coupling · 30a93f8d
  Andres Rojano authored Dec 03, 2024 and Michael Seaton committed Dec 03, 2024
  
  30a93f8d
Nov 27, 2024
- Fix doc warnings, config docs · 9b20aac7
  Harvey Devereux authored Nov 27, 2024 and Alin Marin Elena committed Nov 27, 2024
  
  9b20aac7
Nov 26, 2024
- Add density and long/trans/energy currents · 699cce9e
  Harvey Devereux authored Nov 26, 2024 and Alin Marin Elena committed Nov 26, 2024
  
  699cce9e
Nov 19, 2024
- Crash with GNU and old style CONTROL files · ca5f32b8
  Thomas Durrant authored Nov 19, 2024 and Alin Marin Elena committed Nov 19, 2024
  
  ca5f32b8
Nov 15, 2024
- Move cor data out of table · ba920b0d
  Harvey Devereux authored Nov 15, 2024 and Alin Marin Elena committed Nov 15, 2024
  
  ba920b0d
Nov 14, 2024
- Chemshell shells · be2e26cc
  Thomas Durrant authored Nov 14, 2024 and Alin Marin Elena committed Nov 14, 2024
  
  be2e26cc
Nov 13, 2024
- Delete kinds.mod · 5d6f6099
  Harvey Devereux authored Oct 14, 2024 and Alin Marin Elena committed Nov 13, 2024
  
  5d6f6099
Oct 17, 2024
- Error message if field's atom count inconsistent with CONFIG · 758320b5
  Harvey Devereux authored Oct 17, 2024
  
  758320b5
Sep 18, 2024
- Add individual correlation freqeuncies · 99ac2c22
  Harvey Devereux authored Sep 18, 2024 and Alin Marin Elena committed Sep 18, 2024
  
  99ac2c22
Sep 03, 2024
- Update to ctests · 139326f9
  Benjamin Speake authored Sep 03, 2024 and Alin Marin Elena committed Sep 03, 2024
  
  139326f9
- Fix latexpdf documentation · 9e134eaf
  Harvey Devereux authored Sep 03, 2024 and Alin Marin Elena committed Sep 03, 2024
  
  9e134eaf
Aug 20, 2024
- Adds elastic constants from stress fluctuations · 04f6de3c
  Harvey Devereux authored Aug 20, 2024 and Alin Marin Elena committed Aug 20, 2024
  
  04f6de3c
Aug 13, 2024
- Refactor correlation control parsing · 2188df44
  Harvey Devereux authored Aug 09, 2024 and Alin Marin Elena committed Aug 13, 2024
  
  2188df44
- Correlate values in STATIS · 8b727cfa
  Harvey Devereux authored Aug 13, 2024 and Alin Marin Elena committed Aug 13, 2024
  
  8b727cfa
Aug 06, 2024
- hash_table::get_keys returns all used keys · f957880a
  Harvey Devereux authored Aug 06, 2024 and Alin Marin Elena committed Aug 06, 2024
  
  f957880a
Aug 05, 2024
- Correlate complex values internally to support Real and Complex observables · 91fa24f3
  Harvey Devereux authored Aug 05, 2024 and Alin Marin Elena committed Aug 05, 2024
  
  91fa24f3
Jul 03, 2024
- Adds 2nd derivatives to vdw · 1234d64b
  Harvey Devereux authored Jul 03, 2024 and Alin Marin Elena committed Jul 03, 2024
  
  1234d64b
- Make temperature a required parameter · 1c2a5b94
  Harvey Devereux authored Jul 02, 2024 and Alin Marin Elena committed Jul 03, 2024
  
  1c2a5b94
- Fixes write_control_param_help · eed6e207
  Harvey Devereux authored Jul 03, 2024 and Alin Marin Elena committed Jul 03, 2024
  
  eed6e207