Commits · 9efa31c40e7321198d0777a1bb117b2d68794995 · Tadah / MLIP

Feb 26, 2025
- Parser improvements · 9efa31c4
  mkirsz authored 3 weeks ago
  
  9efa31c4
- Possibly... fixed parser · 244d2998
  mkirsz authored 3 weeks ago
  
  244d2998
Feb 24, 2025
- Sig fig control · fffdbfd9
  mkirsz authored 3 weeks ago
  
  fffdbfd9
Feb 21, 2025
- const vol .castep GO · 7e0659f5
  mkirsz authored 4 weeks ago
  
  7e0659f5
- Fix to const volume GO · b9889e74
  mkirsz authored 4 weeks ago
  
  b9889e74
Feb 08, 2025
- Merge branch 'develop' into 'main' · c48e8c4c
  Marcin Kirsz authored 1 month ago
  
  added get_t See merge request !18
  c48e8c4c
Feb 07, 2025
- added get_t · 1d414081
  Marcin Kirsz authored 1 month ago
  
  1d414081
Jan 22, 2025
- Update README.md · ebe0c979
  Marcin Kirsz authored 1 month ago
  
  ebe0c979
Jan 21, 2025

Merge branch 'develop' into 'main' · 5b62029b

Marcin Kirsz authored 1 month ago

Fix bug when reading stress with vaspreader. Added T to structure and adjusted...

See merge request !17

5b62029b

Dec 26, 2024
- Added density calculation · edf014d7
  mkirsz authored 2 months ago
  
  edf014d7
- Fix bug when reading stress with vaspreader. Added T to structure and adjusted... · 8c978f44
  mkirsz authored 2 months ago
  
  Fix bug when reading stress with vaspreader. Added T to structure and adjusted readers/writers accordingly
  8c978f44
Dec 21, 2024
- one less computation · adeb4277
  mkirsz authored 2 months ago
  
  adeb4277
Dec 18, 2024
- Zi Zj for all calcs · 0871db3a
  mkirsz authored 3 months ago
  
  0871db3a
- rename aed · 40b99620
  mkirsz authored 3 months ago
  
  40b99620
- moved scaling to individual descriptors · 172b434c
  mkirsz authored 3 months ago
  
  172b434c
Dec 17, 2024
- Proper init of FB · cb47d330
  mkirsz authored 3 months ago
  
  cb47d330
- Inheritance fixes update · 520c2a85
  mkirsz authored 3 months ago
  
  520c2a85
- Inheritance fixes · 23ac22b4
  mkirsz authored 3 months ago
  
  23ac22b4
- units updated for printing · e72c3482
  mkirsz authored 3 months ago
  
  e72c3482
Dec 16, 2024
- All DM descriptors to compute xyz components · 4aa3839d
  mkirsz authored 3 months ago
  
  4aa3839d
- cut fixes · 305976d0
  mkirsz authored 3 months ago
  
  305976d0
Dec 15, 2024
- Fixes · 7fec2a9d
  mkirsz authored 3 months ago
  
  7fec2a9d
- Update · 874c2dfb
  mkirsz authored 3 months ago
  
  874c2dfb
Dec 14, 2024
- Merge branch 'develop' of https://git.ecdf.ed.ac.uk/tadah/mlip into develop · e6a2b087
  mkirsz authored 3 months ago
  
  e6a2b087
- Major · 1ac0e030
  mkirsz authored 3 months ago
  
  1ac0e030
Dec 13, 2024
- Merge branch 'develop' into 'main' · d248dd95
  Marcin Kirsz authored 3 months ago
  
  Develop See merge request !16
  d248dd95
- Merge branch 'main' into 'develop' · bc35f1ef
  Marcin Kirsz authored 3 months ago
  
  # Conflicts: # .gitlab-ci.yml
  bc35f1ef
- removed unused includes · 302ac721
  mkirsz authored 3 months ago
  
  302ac721
Dec 06, 2024
- Added Masses section · eee3f746
  Marcin Kirsz authored 3 months ago
  
  eee3f746
- Castep/VASP/LAMMPS data writers, including factory · cecc4362
  Marcin Kirsz authored 3 months ago
  
  cecc4362
Nov 28, 2024
- Update .gitlab-ci.yml · 6de79a28
  Marcin Kirsz authored 3 months ago
  
  6de79a28
- Update .gitlab-ci.yml · 123c9a81
  Marcin Kirsz authored 3 months ago
  
  123c9a81
- Update .gitlab-ci.yml · f41ba950
  Marcin Kirsz authored 3 months ago
  
  f41ba950
- Merge branch 'develop' into 'main' · 0b685b81
  Marcin Kirsz authored 3 months ago
  
  Build update See merge request !15
  0b685b81
- Build update · 1606658a
  mkirsz authored 3 months ago
  
  1606658a
- Merge branch 'develop' into 'main' · c955e8dd
  Marcin Kirsz authored 3 months ago
  
  Develop See merge request !14
  c955e8dd
- Build update · 7a7f7e09
  mkirsz authored 3 months ago
  
  7a7f7e09
- Build update · edaac214
  mkirsz authored 3 months ago
  
  edaac214
- Build update · 9ba1a0ce
  mkirsz authored 3 months ago
  
  9ba1a0ce
- Build update · 618ef264
  mkirsz authored 3 months ago
  
  618ef264