Commits · develop · Tadah / MLIP

Mar 03, 2025
- Merge branch 'develop' of https://git.ecdf.ed.ac.uk/tadah/mlip into develop · 82021330
  mkirsz authored 2 weeks ago
  
  82021330
- Consistent (lack of) rescaling · e923b504
  mkirsz authored 2 weeks ago
  
  e923b504
Feb 26, 2025
- Edit version.h · e5718dce
  Marcin Kirsz authored 3 weeks ago
  
  e5718dce
- Parser improvements · 3bba7efc
  mkirsz authored 3 weeks ago
  
  3bba7efc
- Possibly... fixed parser · 26a353e2
  mkirsz authored 3 weeks ago
  
  26a353e2
Feb 25, 2025
- Improved training weighting · d5fede06
  mkirsz authored 3 weeks ago
  
  d5fede06
- WiP on weighting factors · 31db9ef7
  mkirsz authored 3 weeks ago
  
  31db9ef7
- const vol .castep GO · d0493e6a
  mkirsz authored 4 weeks ago
  
  d0493e6a
- Sig fig control · 8730a6c3
  mkirsz authored 3 weeks ago
  
  8730a6c3
Feb 21, 2025
- Fix to const volume GO CASTEP parser · 1498a80e
  mkirsz authored 4 weeks ago
  
  1498a80e
- NN list with binning · 9a0860d0
  mkirsz authored 4 weeks ago
  
  9a0860d0
Feb 20, 2025
- Making use of memoryManager · b11426af
  Marcin Kirsz authored 4 weeks ago
  
  b11426af
Feb 19, 2025
- Working MM for DM · fd02e37a
  Marcin Kirsz authored 1 month ago
  
  fd02e37a
- Integration of memoryManager · a4f0b5cc
  mkirsz authored 1 month ago
  
  a4f0b5cc
Feb 18, 2025
- mem manager · 48a16c7f
  Marcin Kirsz authored 1 month ago
  
  48a16c7f
Feb 16, 2025
- Always augment matrix by ncols() · d25ec8ba
  mkirsz authored 1 month ago
  
  d25ec8ba
Feb 10, 2025
- Added ErRMSE · 827592a8
  Marcin Kirsz authored 1 month ago
  
  827592a8
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