Commits · devel · Alexey Ivanov / dl-poly

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Apr 03, 2025
- issue2097: Finite zero separation potentials and forces when generating tabulated VDW interactions · 03ea1607
  Michael Seaton authored Apr 03, 2025
  
  03ea1607
- Fix DCs if DPD and not node 0 · 7d9e7e20
  Harvey Devereux authored Apr 03, 2025 and Michael Seaton committed Apr 03, 2025
  
  7d9e7e20
Apr 02, 2025
- issue2095: Fix to statistics array bounds · f6383c37
  Michael Seaton authored Apr 02, 2025
  
  f6383c37
- issue2094: Fixes to z-density binsize determination and printing · cc1e949d
  Michael Seaton authored Apr 02, 2025
  
  cc1e949d
Mar 28, 2025
- issue2092: Fixes to MSD deport and file-writing when DPD is in use · 025d9237
  Michael Seaton authored Mar 28, 2025
  
  025d9237
Mar 27, 2025
- Justify help table columns (default dump), add option to truncate line length · 17d1ceb2
  Harvey Devereux authored Mar 27, 2025 and Alin Marin Elena committed Mar 27, 2025
  
  17d1ceb2
- Remove unused dummys and indicate bug with KIM message warnings · 634ef7b6
  Harvey Devereux authored Mar 27, 2025 and Alin Marin Elena committed Mar 27, 2025
  
  634ef7b6
- Make thermo/baro couplings required where they lead to crashes · 613d13df
  Harvey Devereux authored Mar 27, 2025 and Alin Marin Elena committed Mar 27, 2025
  
  613d13df
- Add error to spme_self_interaction with mpoles · 7636e138
  Harvey Devereux authored Mar 25, 2025 and Alin Marin Elena committed Mar 27, 2025
  
  7636e138
- Remove unused code from poisson · 7a5291e2
  Harvey Devereux authored Mar 25, 2025 and Alin Marin Elena committed Mar 27, 2025
  
  7a5291e2
Mar 25, 2025
- ifdef guard calculate_dftb_forces in drivers · bc82d925
  Harvey Devereux authored Mar 20, 2025
  
  bc82d925
- Remove unused variables in coul/ewald_spoul · 93a8840e
  Harvey Devereux authored Mar 25, 2025
  
  93a8840e
- Remove unused variables/arguments in unit tests · 57357bf4
  Harvey Devereux authored Mar 25, 2025
  
  57357bf4
- Disable warnings on ifdef'd files when not active · 32061425
  Harvey Devereux authored Mar 20, 2025
  
  32061425
- Define scaling matrix using cell vecs · 2690e950
  Harvey Devereux authored Mar 25, 2025
  
  2690e950
Mar 24, 2025
- issue2089: independent cutoffs for DPD thermostat · 999edb0d
  Michael Seaton authored Mar 24, 2025 and Alin Marin Elena committed Mar 24, 2025
  
  999edb0d
Mar 18, 2025
- Correctly apply fennel damping and expand charge smearing to all coulomb methods · 3a5fc69b
  Benjamin Speake authored Mar 18, 2025
  
  3a5fc69b
Mar 17, 2025
- Fix call to Size on unallocated array · e3110b89
  Harvey Devereux authored Mar 17, 2025 and Alin Marin Elena committed Mar 17, 2025
  
  e3110b89
Mar 12, 2025
- issue2041: cutoff distance check for shifted n-m potential · 1c18c0f4
  Michael Seaton authored Mar 12, 2025
  
  1c18c0f4
Mar 11, 2025
- Update citations to include new submitted reference... · ec35281a
  Benjamin Speake authored Mar 11, 2025
  
  ec35281a
Mar 10, 2025
- issue2059: Adding DPD units to DL_POLY - new set of units available only in... · 2b501f8a
  Michael Seaton authored Mar 10, 2025
  
  2b501f8a
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