Commits · main · Harvey Devereux / DL_POLY_workflows

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Apr 03, 2025
- Comment · fbe0d0f2
  Harvey Devereux authored Apr 03, 2025
  
  fbe0d0f2
- Fix options · 353a0c80
  Harvey Devereux authored Apr 03, 2025
  
  353a0c80
- Update correlation options · 6ef957d0
  Harvey Devereux authored Apr 03, 2025
  
  6ef957d0
Feb 26, 2025
- Edit README.md · ea45a6d7
  Harvey Devereux authored Feb 26, 2025
  
  View commits for tag dlpoly_5_preprint dlpoly_5_preprint
  
  ea45a6d7
- Add SF6 · 94f8400b
  Harvey Devereux authored Feb 26, 2025
  
  94f8400b
Feb 10, 2025
- CH4 inputs · 61a91d3a
  Harvey Devereux authored Feb 10, 2025
  
  61a91d3a
- Edit README.md · f5c018a0
  Harvey Devereux authored Feb 10, 2025
  
  f5c018a0
- Edit README.md · c1fb63f8
  Harvey Devereux authored Feb 10, 2025
  
  c1fb63f8
- email · 2e1b09eb
  Harvey Devereux authored Feb 10, 2025
  
  2e1b09eb
- Add rigid body example · 50cef7fc
  Harvey Devereux authored Feb 10, 2025
  
  50cef7fc
- Currents example · 3ba3e6e9
  Harvey Devereux authored Feb 10, 2025
  
  3ba3e6e9
- Update elastic constants · a808647f
  Harvey Devereux authored Feb 10, 2025
  
  a808647f
Jan 16, 2025
- Edit README.md · 02f6faac
  Harvey Devereux authored Jan 16, 2025
  
  02f6faac
- Adds intrinsic thermal-conductivity example · 13ddd647
  Harvey Devereux authored Jan 16, 2025
  
  13ddd647
Jul 11, 2024
- rescaling automatically · 360155a0
  Harvey Devereux authored Jul 11, 2024
  
  360155a0
Jul 08, 2024
- stats · d99ad5c3
  Harvey Devereux authored Jul 08, 2024
  
  d99ad5c3
- fix · ce7d9d17
  Harvey Devereux authored Jul 08, 2024
  
  ce7d9d17
- elatic constants · 6e1a4df5
  Harvey Devereux authored Jul 08, 2024
  
  6e1a4df5
Nov 02, 2023
- add kinematic viscoisty and thermal conductivity components support · 78d68d8c
  Harvey Devereux authored Nov 02, 2023
  
  78d68d8c
- remove stats · be2cedc7
  Harvey Devereux authored Nov 02, 2023
  
  be2cedc7
Oct 10, 2023
- Update run-trace.py · 7e367a74
  Harvey Devereux authored Oct 10, 2023
  
  7e367a74
- remove history · d328da97
  Harvey Devereux authored Oct 10, 2023
  
  d328da97
Oct 06, 2023
- comment and update · 865cdce4
  Harvey Devereux authored Oct 06, 2023
  
  865cdce4
Sep 20, 2023
- Merge branch 'main' of https://gitlab.com/apw951/dl_poly_workflows · c19726b9
  Harvey Devereux authored Sep 20, 2023
  
  c19726b9
- adds unverified LiF viscosity + thermal-conductivity workflow · d7ca9cbf
  Harvey Devereux authored Sep 20, 2023
  
  d7ca9cbf
Sep 06, 2023
- Update online-vs-trajectory-saving.uge · 8c980240
  Harvey Devereux authored Sep 06, 2023
  
  8c980240
- Update online-vs-trajectory-saving.sbatch · 268f91c1
  Harvey Devereux authored Sep 06, 2023
  
  268f91c1
- Update online-vs-trajectory-saving.uge · b9236bd5
  Harvey Devereux authored Sep 06, 2023
  
  b9236bd5
- adds vaf and extract for mem exp · 2ed7e628
  Harvey Devereux authored Sep 06, 2023
  
  2ed7e628
- adds controls · c4dc0fcf
  Harvey Devereux authored Sep 06, 2023
  
  c4dc0fcf
- add uge script · 5967f192
  Harvey Devereux authored Sep 06, 2023
  
  5967f192
- Update online-vs-trajectory-saving.sbatch · 4cff7ba1
  Harvey Devereux authored Sep 06, 2023
  
  4cff7ba1
Sep 05, 2023
- adds online benchmark sbatch · a963268f
  Harvey Devereux authored Sep 05, 2023
  
  a963268f
Aug 29, 2023
- reinstat numpy · cb95544e
  Harvey Devereux authored Aug 29, 2023
  
  cb95544e
- corrects load_Frame · bbbe6c0f
  Harvey Devereux authored Aug 29, 2023
  
  bbbe6c0f
Aug 24, 2023
- history now a class · e01e6380
  Harvey Devereux authored Aug 24, 2023
  e01e6380
- Merge branch 'main' of https://gitlab.com/apw951/dl_poly_workflows · 26e5ca02
  Harvey Devereux authored Aug 24, 2023
  
  26e5ca02
- add history utility · c6ea5eab
  Harvey Devereux authored Aug 24, 2023
  
  c6ea5eab
Aug 22, 2023
- Update run-trace.py · d95e6888
  Harvey Devereux authored Aug 22, 2023
  
  d95e6888
Aug 18, 2023
- exclude ram and disk · 108eb34c
  Harvey Devereux authored Aug 18, 2023
  
  108eb34c