Commits · devel · Alin Marin Elena / dl-poly · GitLab

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
Aug 24, 2023
- resturcture the test · 5be3ab91
  Harvey Devereux authored Aug 23, 2023
  
  5be3ab91
- use pre-allocated tmps for pp_stress · 4338b06d
  Harvey Devereux authored Aug 15, 2023
  4338b06d
- increase string length for file name in scan config · 464704de
  Harvey Devereux authored Aug 11, 2023
  464704de
- adds viscosity measurement when stress-stress calculated · ffec8fc8
  Harvey Devereux authored May 18, 2023
  ffec8fc8
- interface is single point of truth · f4f7f4a2
  Harvey Devereux authored May 17, 2023
  f4f7f4a2
Aug 23, 2023
- update is manual · f8156661
  alin m elena authored Aug 23, 2023
  
  f8156661
- add job for python deps updates · 0263b1ec
  Alin Marin Elena authored Aug 23, 2023
  
  0263b1ec
Aug 14, 2023
- rename licence file in licence.tex · 06fde767
  Harvey Devereux authored Aug 14, 2023
  
  06fde767
Aug 07, 2023
- Documents correlations · 867f9f25
  Harvey Devereux authored Aug 07, 2023
  
  867f9f25
- ouput correlation data as yaml, always · e95bb24b
  Harvey Devereux authored Aug 07, 2023
  
  e95bb24b
- use python venv in scripts · 2d2be406
  Harvey Devereux authored Aug 04, 2023
  2d2be406
- reindexes each deport/recieve to stop losing correlators · 468f2106
  Harvey Devereux authored Jul 31, 2023
  468f2106
- add dlpolypy and python tests framework · ab1977ac
  Harvey Devereux authored May 24, 2023
  ab1977ac
Aug 02, 2023
- uses calculate_stress in vdw.F90 pp_stress calculation · 0d3a63bf
  Harvey Devereux authored Aug 02, 2023
  
  0d3a63bf
Jul 31, 2023
- rename licence file · d028a48b
  alin m elena authored Jul 31, 2023
  
  d028a48b