Commits · devel · ccp5 / dl-poly

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Sep 17, 2025
- Adds momentum density as correlatable · f1ad827c
  Harvey Devereux authored Aug 21, 2025 and Alin Marin Elena committed Sep 17, 2025
  
  f1ad827c
- Resolve "Bringing dl_poly_interface.F90 up-to-date" · 8789da58
  You Lü authored Sep 17, 2025 and Alin Marin Elena committed Sep 17, 2025
  
  8789da58
Sep 05, 2025
- Adds final vol/dens for variable cell sims. · b1347dc4
  Harvey Devereux authored Sep 05, 2025
  
  b1347dc4
Aug 28, 2025
- Fix plumed array out of bounds · 3a58b5d9
  Harvey Devereux authored Aug 28, 2025
  
  3a58b5d9
Aug 27, 2025
- Fixes spme forces for non-cubic cells · bc993a7e
  Harvey Devereux authored Aug 27, 2025 and Alin Marin Elena committed Aug 27, 2025
  
  bc993a7e
Aug 21, 2025
- Alternate DPD thermostat switching functions & DPD input section in FIELD · e0b17887
  Benjamin Speake authored Aug 21, 2025 and Harvey Devereux committed Aug 21, 2025
  
  e0b17887
- Sync processes on openning OUTPUT, before writing to it. · bee355be
  Harvey Devereux authored Aug 21, 2025
  
  bee355be
Aug 13, 2025
- Add OpenKIM test case to mpi testing · b1669bef
  Harvey Devereux authored Jun 24, 2025 and Alin Marin Elena committed Aug 13, 2025
  
  b1669bef
- Fix unit label error for pressure tensor · 193b5798
  Harvey Devereux authored Jul 07, 2025 and Alin Marin Elena committed Aug 13, 2025
  
  193b5798
- Cleans up various warnings in statistics.F90 · 32a4d3f6
  Harvey Devereux authored Aug 13, 2025 and Alin Marin Elena committed Aug 13, 2025
  
  32a4d3f6
- Add command line CONTROL overrides · 02e8cfdb
  Harvey Devereux authored Aug 13, 2025 and Alin Marin Elena committed Aug 13, 2025
  
  02e8cfdb
- Use sites%unique_atom not sites%site_name for current correlation names · a0df178a
  Harvey Devereux authored Aug 13, 2025 and Alin Marin Elena committed Aug 13, 2025
  
  a0df178a
Aug 03, 2025
- Add new file · 1e83b630
  Alin Marin Elena authored Aug 03, 2025
  
  1e83b630
Jul 30, 2025
- Optimisations for VDW tab · 9cf4d88e
  Harvey Devereux authored Jul 30, 2025 and Alin Marin Elena committed Jul 30, 2025
  
  9cf4d88e
Jun 25, 2025
- Allow any number of rigid body members in FIELD · 9e2757db
  Harvey Devereux authored Jun 17, 2025 and Alin Marin Elena committed Jun 25, 2025
  
  9e2757db
- Control output indents · a1d34cdb
  Harvey Devereux authored Jun 25, 2025 and Alin Marin Elena committed Jun 25, 2025
  
  a1d34cdb
Jun 24, 2025
- Warn CONFIG contains positions only, only on root · 57c96262
  Harvey Devereux authored Jun 12, 2025 and Alin Marin Elena committed Jun 24, 2025
  
  57c96262
Jun 12, 2025
- Warn of vacuum nodes on root in YAML format · 9353f8ed
  Harvey Devereux authored Jun 12, 2025
  
  9353f8ed
- Add field index in OUTPUT messages when required · 40f04d25
  Harvey Devereux authored Jun 12, 2025 and Alin Marin Elena committed Jun 12, 2025
  
  40f04d25
- YAML formatting of TTM information · 4d00a802
  Harvey Devereux authored Jun 12, 2025 and Alin Marin Elena committed Jun 12, 2025
  
  4d00a802
Jun 10, 2025
- Format plumed information as YAML · 0a908553
  Harvey Devereux authored Jun 10, 2025 and Alin Marin Elena committed Jun 10, 2025
  
  0a908553
- Format surface area results as YAML · e8d41060
  Harvey Devereux authored Jun 10, 2025 and Alin Marin Elena committed Jun 10, 2025
  
  e8d41060
- Fixes YAML formatting of miscellaneous info messages · e0a29a1d
  Harvey Devereux authored Jun 10, 2025 and Alin Marin Elena committed Jun 10, 2025
  
  e0a29a1d
- Comment timestep dec. inc. information · 070f1ed1
  Harvey Devereux authored Jun 10, 2025 and Alin Marin Elena committed Jun 10, 2025
  
  070f1ed1
- YAML comment core_shell and minimisation information · 6665dd82
  Harvey Devereux authored Jun 10, 2025 and Alin Marin Elena committed Jun 10, 2025
  
  6665dd82
Jun 09, 2025
- Comment EVB setting and checking info · c769839c
  Harvey Devereux authored Jun 05, 2025 and Alin Marin Elena committed Jun 09, 2025
  
  c769839c
- Reformat RB setup info to YAML · 38b503ee
  Harvey Devereux authored Jun 05, 2025 and Alin Marin Elena committed Jun 09, 2025
  
  38b503ee
- Convert semi-iso correctness info to warning, fix diff coeff formatting. · 4c8aa7a5
  Harvey Devereux authored Jun 05, 2025 and Alin Marin Elena committed Jun 09, 2025
  
  4c8aa7a5
- Reformat metal correction info as YAML · abd1400b
  Harvey Devereux authored Jun 05, 2025 and Alin Marin Elena committed Jun 09, 2025
  
  abd1400b
- Reformat tab file info messages to YAML/comment · 50df95f1
  Harvey Devereux authored Jun 09, 2025 and Alin Marin Elena committed Jun 09, 2025
  
  50df95f1
Jun 05, 2025
- Use YAML friendlier tensor format in OUTPUT · 17ae2585
  Harvey Devereux authored Jun 05, 2025
  
  17ae2585
Jun 03, 2025
- Comment timer elapsed output and timer result · 61a78d37
  Harvey Devereux authored Jun 02, 2025
  
  61a78d37
Jun 02, 2025
- Convert EQ ending messages to YAML · 428e79bf
  Harvey Devereux authored Jun 02, 2025 and Alin Marin Elena committed Jun 02, 2025
  
  428e79bf
- Control output formatting · 425e07ce
  Harvey Devereux authored Jun 02, 2025 and Alin Marin Elena committed Jun 02, 2025
  
  425e07ce
- Reformat diffusion coefficients to be more YAML friendly · a9a76ade
  Harvey Devereux authored Jun 02, 2025 and Alin Marin Elena committed Jun 02, 2025
  
  a9a76ade
May 28, 2025
- Remove zden from OUTPUT, add n(r) to ZDNDAT · b7184115
  Harvey Devereux authored May 22, 2025 and Alin Marin Elena committed May 28, 2025
  
  b7184115
- Adds Rigid-body correlations · 877c0b0f
  Harvey Devereux authored May 28, 2025 and Alin Marin Elena committed May 28, 2025
  
  877c0b0f
- bugfix to densvar application · f47e782c
  Ilian Todorov authored May 27, 2025 and Benjamin Speake committed May 28, 2025
  
  f47e782c
May 27, 2025
- Comment OUTPUT stats, cpu time, ext. eng., and pv term in yaml format · c47b2a93
  Harvey Devereux authored May 27, 2025 and Michael Seaton committed May 27, 2025
  
  c47b2a93
- Remove stray factor from angle%max_legend · 25209929
  Harvey Devereux authored May 23, 2025 and Michael Seaton committed May 27, 2025
  
  25209929