Commits · 5.2.0-pre · ccp5 / dl-poly

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Feb 06, 2024
- Apply 1 suggestion(s) to 1 file(s) · 3df7bcea
  Jacob Wilkins authored Jan 17, 2024 and Harvey Devereux committed Feb 06, 2024
  View commits for tag 5.2.0-pre 5.2.0-pre
  
  3df7bcea
- fixes ttm%epc_to_chi in control.F90 · 6ad1c693
  Harvey Devereux authored Jan 17, 2024
  6ad1c693
- swap new control with the old one · 9c9db8f0
  alin m elena authored Nov 17, 2023 and Harvey Devereux committed Feb 06, 2024
  9c9db8f0
- add evb options · eecfaa3a
  alin m elena authored Nov 16, 2023 and Harvey Devereux committed Feb 06, 2024
  
  eecfaa3a
- replace EWALD with SPME in the names of constants · a6c0dfc7
  Alin Elena authored Mar 14, 2023 and Harvey Devereux committed Feb 06, 2024
  a6c0dfc7
Feb 02, 2024
- [ci] allow oversubscription · d3b8ea21
  alin m elena authored Feb 10, 2023 and Harvey Devereux committed Feb 02, 2024
  
  d3b8ea21
- change link to github · 8d48a227
  alin m elena authored Feb 02, 2023 and Harvey Devereux committed Feb 02, 2024
  
  8d48a227
Feb 01, 2024
- adds currents file renaming option · 9d780276
  Harvey Devereux authored Feb 01, 2024
  
  9d780276
Jan 11, 2024
- adds abstracted potentials to potentials.F90 · 4eb6ee90
  Harvey Devereux authored Jan 11, 2024 and Alin Marin Elena committed Jan 11, 2024
  
  4eb6ee90
- fixes intro and quick word · d749a01a
  Harvey Devereux authored Jan 11, 2024
  
  d749a01a
- move md doc files to rst · 642d49a2
  Harvey Devereux authored Jan 11, 2024 and Alin Marin Elena committed Jan 11, 2024
  
  642d49a2
Jan 10, 2024
- Rm old files · f98deb65
  Harvey Devereux authored Jan 10, 2024 and Alin Marin Elena committed Jan 10, 2024
  
  f98deb65
Jan 09, 2024
- Update README.md · 0e33cff5
  Harvey Devereux authored Jan 09, 2024 and Alin Marin Elena committed Jan 09, 2024
  
  0e33cff5
Dec 19, 2023
- Sw · 103b6991
  Alin Marin Elena authored Dec 19, 2023 and Harvey Devereux committed Dec 19, 2023
  
  103b6991
Dec 15, 2023
- fix spelling error in berthelot name · 178fb8b5
  Alin Marin Elena authored Dec 15, 2023
  
  178fb8b5
Dec 12, 2023
- Fix issue #2045 · ac6cac1b
  Harvey Devereux authored Dec 12, 2023 and Alin Marin Elena committed Dec 12, 2023
  
  ac6cac1b
Dec 04, 2023
- COR file timesteps now account for block hierarchy (and averaging parameter) · 5b802823
  Harvey Devereux authored Dec 04, 2023 and Alin Marin Elena committed Dec 04, 2023
  
  5b802823
- Init temporary error system immediately after comms · 29e718ea
  Harvey Devereux authored Dec 04, 2023 and Alin Marin Elena committed Dec 04, 2023
  
  29e718ea
- adds gpfa_wrappers to wrap gpfa without using -fallow-argument-mismatch · ea0182ef
  Harvey Devereux authored Dec 04, 2023 and Alin Marin Elena committed Dec 04, 2023
  
  ea0182ef
Nov 29, 2023
- Add docs badge generation to ci pipeline · bdd6dd73
  Benjamin Speake authored Nov 29, 2023
  
  bdd6dd73
Nov 27, 2023
- Issue sphinx docs · 8de8182f
  Benjamin Speake authored Nov 27, 2023 and Alin Marin Elena committed Nov 27, 2023
  
  8de8182f
Nov 17, 2023
- Added nDPD vdW potential · f41174fb
  Michael Seaton authored Nov 17, 2023
  
  f41174fb
- Return early on hash cleanup if not allocated · 7f40d053
  Jacob Wilkins authored Nov 17, 2023
  
  7f40d053
Nov 16, 2023
- When there are no correlations, globally, skip revive and dump · 68b3849b
  Harvey Devereux authored Nov 16, 2023
  
  68b3849b
- Kinematic Viscosity, thermal-conductivity lattice components, statistic accumulators · 731b2d5f
  Harvey Devereux authored Nov 16, 2023
  
  731b2d5f
- Invert steps unit to fix conversion · e2b3ec7f
  Jacob Wilkins authored Nov 16, 2023
  
  e2b3ec7f
- Bump standard up to Fortran 2018 and enforce everywhere · 3d5dd3d0
  Jacob Wilkins authored Nov 16, 2023
  
  3d5dd3d0
- issue2023: Corrected expressions for DPD (Groot-Warren) potential and force · e839000d
  Michael Seaton authored Nov 16, 2023
  
  e839000d
- Implement l_tor through filename NONE in new control · 05acb1e8
  Jacob Wilkins authored Nov 16, 2023
  
  05acb1e8
Nov 13, 2023
- add YAML timer output · de3e6cd3
  Harvey Devereux authored Oct 03, 2023
  de3e6cd3
- Correlation file dump frequency · a7c52233
  Harvey Devereux authored Nov 13, 2023
  
  a7c52233
Sep 29, 2023
- only root should close COR file · f9e3d603
  Harvey Devereux authored Sep 29, 2023
  f9e3d603
- exit correlation_result immediately if no correlations · efe5d775
  Harvey Devereux authored Sep 29, 2023
  
  efe5d775
- support 0 (which is default) for stats_freqency and print_frequency by avoiding FP exception in Mod · bd6fdd1a
  Harvey Devereux authored Sep 15, 2023
  
  bd6fdd1a
- adds correlation file write when stats writes · cf640b2d
  Harvey Devereux authored Sep 15, 2023
  
  cf640b2d
- wrap title in ' and ' otherwise yaml may parse contents, e.g. if a : is in a... · 6af1a352
  Harvey Devereux authored Sep 15, 2023
  6af1a352
Sep 27, 2023
- Fix unit tests · 84549717
  Harvey Devereux authored Sep 27, 2023
  
  84549717
Sep 26, 2023
- adds numerical integrator interface, with trapezium and Simpson's rule implemented · 1dabd198
  Harvey Devereux authored Sep 26, 2023
  
  1dabd198
Aug 25, 2023
- adds msd and rdf tests · 2b50df16
  Harvey Devereux authored Aug 25, 2023
  
  2b50df16
- use downloaded test · 6f7f87c6
  Harvey Devereux authored Aug 25, 2023
  
  6f7f87c6