Commits · 00fe58b57bdc3375651e8912dfbca43667749edd · Tadah / MLIP

Nov 25, 2024
- Helper methods for comparison · 00fe58b5
  mkirsz authored 3 months ago
  
  00fe58b5
Nov 22, 2024
- Update to random_shuffle · dfa76e78
  mkirsz authored 4 months ago
  
  dfa76e78
- 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
Nov 01, 2024
- Subtracting mean for error prediction · f7587204
  Marcin Kirsz authored 4 months ago
  
  This is somewhat addhoc but at least it makes more sense now
  f7587204
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 22, 2024
- Update CMakeLists.txt · 25651c28
  Marcin Kirsz authored 5 months ago
  
  25651c28
Oct 21, 2024
- Update · 9a833d57
  mkirsz authored 5 months ago
  
  9a833d57
- Update · 7747d1c7
  mkirsz authored 5 months ago
  
  7747d1c7
- Missing test, all ok · bd453998
  mkirsz authored 5 months ago
  
  bd453998
- Fix · 15833ce5
  mkirsz authored 5 months ago
  
  15833ce5
- Update · f4b1ef98
  mkirsz authored 5 months ago
  
  f4b1ef98
- Update · 0be436b0
  mkirsz authored 5 months ago
  
  0be436b0
- fix includes · b4de84e6
  mkirsz authored 5 months ago
  
  b4de84e6
- Major reorganisation · 9d55b145
  mkirsz authored 5 months ago
  
  9d55b145
Oct 18, 2024
- Update · f8ef1f4d
  Marcin Kirsz authored 5 months ago
  
  f8ef1f4d
- Update · 945e74d5
  Marcin Kirsz authored 5 months ago
  
  945e74d5
Oct 17, 2024
- Update · d590e056
  Marcin Kirsz authored 5 months ago
  
  d590e056
Oct 16, 2024
- Debug · e43e78ab
  Marcin Kirsz authored 5 months ago
  
  e43e78ab
- Merge branch 'main' of git.ecdf.ed.ac.uk:tadah/mlip · 22f5e555
  Marcin Kirsz authored 5 months ago
  
  22f5e555
- Removed trained flag in this case as it was misleading · ad9aa4d2
  Marcin Kirsz authored 5 months ago
  
  ad9aa4d2
Oct 09, 2024
- Update structure_db.cpp · 5dd54313
  Marcin Kirsz authored 5 months ago
  
  5dd54313
- Add clearing of NN lists · 231c8d32
  Marcin Kirsz authored 5 months ago
  
  231c8d32