Commits · 1d414081cc2d3298ad83a6b65fe7235fa95afd3e · Tadah / MLIP

Feb 07, 2025
- added get_t · 1d414081
  Marcin Kirsz authored 1 month ago
  
  1d414081
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 3 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 '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
- Cmake update · 6a186b0b
  mkirsz authored 3 months ago
  
  6a186b0b
Nov 26, 2024
- Merge branch 'develop' into 'main' · ff55e83c
  Marcin Kirsz authored 3 months ago
  
  Docs update See merge request !13
  ff55e83c
- Docs update · 33de38e9
  mkirsz authored 3 months ago
  
  33de38e9
- Merge branch 'develop' into 'main' · 9b9d2b58
  Marcin Kirsz authored 3 months ago
  
  Develop See merge request !12
  9b9d2b58
- Added range based loops · 81a3bb2b
  mkirsz authored 3 months ago
  
  81a3bb2b
- replaced std::tmpnam · 9c11cfee
  mkirsz authored 3 months ago
  
  9c11cfee
- new add method · 81e181ae
  mkirsz authored 3 months ago
  
  81e181ae
Nov 25, 2024
- Merge branch 'develop' into 'main' · 8c2bc616
  Marcin Kirsz authored 3 months ago
  
  Helper methods for comparison See merge request !11
  8c2bc616
- Helper methods for comparison · 00fe58b5
  mkirsz authored 3 months ago
  
  00fe58b5