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
- rename aed · 40b99620
  mkirsz authored 3 months ago
  
  40b99620
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
Dec 13, 2024
- 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 26, 2024
- Added range based loops · 81a3bb2b
  mkirsz authored 3 months ago
  
  81a3bb2b
- new add method · 81e181ae
  mkirsz authored 3 months ago
  
  81e181ae
Nov 25, 2024
- Helper methods for comparison · 00fe58b5
  mkirsz authored 3 months ago
  
  00fe58b5
Nov 22, 2024
- Added missing scaling by volume · 61c318da
  mkirsz authored 4 months ago
  
  61c318da
- Bombproofing readers plus some fixes · d6b96d7d
  mkirsz authored 4 months ago
  
  d6b96d7d
Nov 20, 2024
- Added dump to Structure · 1a12c85d
  mkirsz authored 4 months ago
  
  1a12c85d
- New selector class and dumping of DB to a file · ee7f5f41
  mkirsz authored 4 months ago
  
  ee7f5f41
- Added OpenMP to hpo, added guard to pragma omp, warnings clearup · 0e639f24
  mkirsz authored 4 months ago
  
  0e639f24
- Changed how stress is defined in Tadah, from PV -> P · 2bf07441
  mkirsz authored 4 months ago
  
  2bf07441
- added missing conversion for stress · 33f2ede3
  mkirsz authored 4 months ago
  
  33f2ede3
- correct extraction from plain scf if not GO or MD · 6f250c0b
  mkirsz authored 4 months ago
  
  6f250c0b
Nov 19, 2024
- CASTEP .castep reader with tests · a1bc6b38
  mkirsz authored 4 months ago
  
  a1bc6b38
Nov 18, 2024
- Consistent class names and tests for .geom reader · d6582a4c
  mkirsz authored 4 months ago
  
  d6582a4c
- CASTEP .geom reader. · d90138d4
  mkirsz authored 4 months ago
  
  d90138d4
Nov 17, 2024
- Add time conversion, fix to ideal gas func as it was mixing units · f0cffcb9
  mkirsz authored 4 months ago
  
  f0cffcb9
Nov 15, 2024
- Working CASTEP .md reader · 495106bb
  mkirsz authored 4 months ago
  
  495106bb
Nov 14, 2024
- Working vasprun.xml reader with tests · 789d4d36
  mkirsz authored 4 months ago
  
  789d4d36
- Implementation of the VASP OUTCAR reader with tests · 50d66967
  mkirsz authored 4 months ago
  
  50d66967
Oct 31, 2024
- Add init PD · 10f4eb3f
  Marcin Kirsz authored 4 months ago
  
  10f4eb3f
- find_unique... to accomodate for additional line of structure weights · 05ea8020
  Marcin Kirsz authored 4 months ago
  
  05ea8020
- Dealing with ATOMS and WATOMS · e4395b60
  Marcin Kirsz authored 4 months ago
  
  e4395b60
Oct 30, 2024
- StructureDB to check ATOMS and WATOMS consistency and set defaults if needed · 2b2454d6
  Marcin Kirsz authored 4 months ago
  
  2b2454d6
Oct 29, 2024
- removed old comment and formatting · cb328797
  Marcin Kirsz authored 4 months ago
  
  cb328797
Oct 21, 2024
- Major reorganisation · 9d55b145
  mkirsz authored 5 months ago
  
  9d55b145