Commits · devel · Jacob Wilkins / dl-poly

Browse files

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
Jul 28, 2023
- tag the runners · f150b01e
  alin m elena authored Jul 28, 2023
  
  f150b01e
May 25, 2023
- Initialise variables use for correlators · ad8acad1
  Harvey Devereux authored May 25, 2023
  
  ad8acad1
May 15, 2023
- fix revive when all correlators on root · 93be81da
  Harvey Devereux authored May 15, 2023
  
  93be81da
May 13, 2023
- Fix correlations · 7217baa0
  Harvey Devereux authored May 13, 2023
  
  7217baa0
May 11, 2023
- fix unsued vars and value changes from 78305557 · ed19faf1
  apw951 authored May 11, 2023
  
  ed19faf1
May 09, 2023
- adds mutli-tau correlation algorithm · 78305557
  Harvey Devereux authored May 09, 2023
  
  78305557
May 04, 2023
- remove confusing _evb, which was an error · a8ae3dbf
  alin m elena authored May 04, 2023
  
  a8ae3dbf
Mar 22, 2023
- Add VECTOR and STRING_VECTOR for new_control · 7ad0c671
  Harvey Devereux authored Mar 22, 2023
  
  7ad0c671
Mar 02, 2023
- issue2016: Fix to get VAF initial velocities written to REVIVE · 506d4400
  Michael Seaton authored Mar 02, 2023
  
  506d4400
Feb 17, 2023
- issue2010: Fixed issues reading TTM directives in new CONTROL format · 71d8c7a9
  Michael Seaton authored Feb 17, 2023
  
  71d8c7a9
Feb 10, 2023
- removes mxatms from each vv subroutine · 604e7982
  Harvey Devereux authored Feb 09, 2023
  
  604e7982
- changes >& to > for ubuntu · 630da046
  Harvey Devereux authored Feb 10, 2023
  
  630da046
Feb 09, 2023
- add missing options from old control to the new control · 9c1b0b19
  alin m elena authored Feb 09, 2023
  
  9c1b0b19
- Improve command line argument handling · 8917ec96
  Jacob Wilkins authored Feb 09, 2023
  
  8917ec96