Commits · devel · Michael Seaton / dl-poly · GitLab

May 21, 2025
- Rename hash_table%in to contains, fix alignment in hash.F90 · c0f7f963
  Harvey Devereux authored May 21, 2025 and Alin Marin Elena committed May 21, 2025
  
  c0f7f963
- Allocate mixed vdw potentials · 65f98a89
  Harvey Devereux authored May 21, 2025 and Alin Marin Elena committed May 21, 2025
  
  65f98a89
May 20, 2025
- Test and fix multi-line control options · bcbb6fb6
  Harvey Devereux authored May 20, 2025 and Alin Marin Elena committed May 20, 2025
  
  bcbb6fb6
May 13, 2025
- issue2103 - updating manual entries, recent changes, pointing to new exercises, fixing issue2104 · e9c8929a
  Ilian Todorov authored May 13, 2025
  
  e9c8929a
May 09, 2025
- issue2102: Fixed formatting for topology printing of tabulated potential with... · 3a4aea7d
  Michael Seaton authored May 09, 2025
  3a4aea7d
Apr 30, 2025
- issue2101: Added checks for frozen particles when applying velocity changes... · 02c90646
  Michael Seaton authored Apr 30, 2025
  02c90646
Apr 25, 2025
- setup_buffer fixes and change of VNL length · cdb99dd9
  Ilian Todorov authored Apr 25, 2025
  
  cdb99dd9
Apr 17, 2025
- issue2099: New rigid body tolerances for DPD calculations · a3881c5a
  Michael Seaton authored Apr 17, 2025
  
  a3881c5a
Apr 08, 2025
- Update test readme · 0c83f54d
  Harvey Devereux authored Apr 08, 2025 and Alin Marin Elena committed Apr 08, 2025
  
  0c83f54d
- Add rdf_start to control start of RDF collection · 34bc705f
  Harvey Devereux authored Apr 08, 2025 and Alin Marin Elena committed Apr 08, 2025
  
  34bc705f
- Remove unused calculations from vdw_direct · a58a5854
  Harvey Devereux authored Apr 08, 2025
  
  a58a5854
Apr 04, 2025
- Check return code in tests · 7f8a0388
  Harvey Devereux authored Apr 02, 2025
  
  7f8a0388
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
  
  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