Commits · main · Harvey Devereux / DL_POLY_tools

Browse files

Aug 28, 2025
- Centre atoms · 7f35e130
  Harvey Devereux authored Aug 28, 2025
  
  7f35e130
- Set cell in ligpargen · 84302ec6
  Harvey Devereux authored Aug 28, 2025
  
  84302ec6
- Handle 0 dihedrals and newline in .gor · 3ac351d2
  Harvey Devereux authored Aug 28, 2025
  
  3ac351d2
- Fix energy units in ligpargen2dlp · 5ded767b
  Harvey Devereux authored Aug 28, 2025
  
  5ded767b
Aug 27, 2025
- Add LigParGen GRO/TOP converter · 19bb8e90
  Harvey Devereux authored Aug 27, 2025
  
  19bb8e90
Aug 14, 2025
- Add gen_kpoints · 2abe16bf
  Harvey Devereux authored Aug 14, 2025
  
  2abe16bf
Apr 11, 2025
- Add multi plot · 7a3a1729
  Harvey Devereux authored Apr 11, 2025
  
  7a3a1729
Feb 11, 2025
- Merge branch 'main' of https://gitlab.com/apw951/dl_poly_tools into main · f63c2818
  Harvey Devereux authored Feb 11, 2025
  
  f63c2818
- Parallelise zslice · 4cab3d2b
  Harvey Devereux authored Feb 11, 2025
  
  4cab3d2b
Feb 06, 2025
- Fix frames · aadc9d55
  Harvey Devereux authored Feb 06, 2025
  
  aadc9d55
- Default release · fce583a7
  Harvey Devereux authored Feb 06, 2025
  
  fce583a7
- Fix progress · 23003877
  Harvey Devereux authored Feb 06, 2025
  
  23003877
- Add VAF · 9a5a47af
  Harvey Devereux authored Feb 06, 2025
  
  9a5a47af
- Add correlate · f06a71ee
  Harvey Devereux authored Feb 06, 2025
  
  f06a71ee
Jan 30, 2025
- Progress every 1024 · 4b703ab4
  Harvey Devereux authored Jan 30, 2025
  
  4b703ab4
- Add strip config · 5ce82ecc
  Harvey Devereux authored Jan 30, 2025
  
  5ce82ecc
Jan 29, 2025
- optional progress · 6817b61b
  Harvey Devereux authored Jan 29, 2025
  
  6817b61b
- fix atoms · 6d570c39
  Harvey Devereux authored Jan 29, 2025
  
  6d570c39
- Add progress · 65f5ee3f
  Harvey Devereux authored Jan 29, 2025
  
  65f5ee3f
- typo · bccdaddb
  Harvey Devereux authored Jan 29, 2025
  
  bccdaddb
- Add zslice · 4bbc1a2b
  Harvey Devereux authored Jan 29, 2025
  
  4bbc1a2b
Jan 14, 2025
- add env · 9b97482e
  Harvey Devereux authored Jan 14, 2025
  
  9b97482e
- Add plot STATIS and RDF · eb6ac7d2
  Harvey Devereux authored Jan 14, 2025
  
  eb6ac7d2
Apr 23, 2024
- add install · 170ea1f9
  Harvey Devereux authored Apr 23, 2024
  
  170ea1f9
Apr 05, 2024
- use checkout to cover branch/tag/hash · db975563
  Harvey Devereux authored Apr 05, 2024
  
  db975563
- adds scarf modules · 4e562aa3
  Harvey Devereux authored Apr 05, 2024
  
  4e562aa3
- adds dlpoly build script · 7259169f
  Harvey Devereux authored Apr 05, 2024
  
  7259169f
Mar 04, 2024
- Update README.md · 90e6388a
  Harvey Devereux authored Mar 04, 2024
  
  90e6388a
- Upload New File · 4da32fc3
  Harvey Devereux authored Mar 04, 2024
  
  4da32fc3
- Add new directory · 325dd98f
  Harvey Devereux authored Mar 04, 2024
  
  325dd98f
- Add new file · 2e8fa8f8
  Harvey Devereux authored Mar 04, 2024
  
  2e8fa8f8
Feb 29, 2024
- remove uint16_t stupidity · 2e297bc5
  Harvey Devereux authored Feb 29, 2024
  
  2e297bc5
- remove uint16_t stupidity · 3eca3437
  Harvey Devereux authored Feb 29, 2024
  
  3eca3437
- single slice option · 39cce571
  Harvey Devereux authored Feb 29, 2024
  
  39cce571
Feb 27, 2024
- batch size 0 · b1094216
  Harvey Devereux authored Feb 27, 2024
  
  b1094216
- check for devices and errors · 73702ed0
  Harvey Devereux authored Feb 27, 2024
  
  73702ed0
- release flags · 33c23a23
  Harvey Devereux authored Feb 27, 2024
  
  33c23a23
- batching over atoms · 460b023a
  Harvey Devereux authored Feb 27, 2024
  
  460b023a
Feb 26, 2024
- Update catscan.cuh · 725301a4
  Harvey Devereux authored Feb 26, 2024
  
  725301a4
- fix index error · 255e7f5e
  Harvey Devereux authored Feb 26, 2024
  
  255e7f5e