Commits · ff55e83c3eff2002157c02197b1439344d28e975 · Tadah / MLIP

Nov 26, 2024
- Merge branch 'develop' into 'main' · ff55e83c
  Marcin Kirsz authored 4 months ago
  
  Docs update See merge request !13
  ff55e83c
- Docs update · 33de38e9
  mkirsz authored 4 months ago
  
  33de38e9
- Merge branch 'develop' into 'main' · 9b9d2b58
  Marcin Kirsz authored 4 months ago
  
  Develop See merge request !12
  9b9d2b58
- Added range based loops · 81a3bb2b
  mkirsz authored 4 months ago
  
  81a3bb2b
- replaced std::tmpnam · 9c11cfee
  mkirsz authored 4 months ago
  
  9c11cfee
- new add method · 81e181ae
  mkirsz authored 4 months ago
  
  81e181ae
Nov 25, 2024
- Merge branch 'develop' into 'main' · 8c2bc616
  Marcin Kirsz authored 4 months ago
  
  Helper methods for comparison See merge request !11
  8c2bc616
- Helper methods for comparison · 00fe58b5
  mkirsz authored 4 months ago
  
  00fe58b5
Nov 22, 2024
- Merge branch 'develop' into 'main' · 5ad667b2
  Marcin Kirsz authored 4 months ago
  
  Update to random_shuffle See merge request !10
  5ad667b2
- Update to random_shuffle · dfa76e78
  mkirsz authored 4 months ago
  
  dfa76e78
- Merge branch 'develop' into 'main' · f9d13ded
  Marcin Kirsz authored 4 months ago
  
  Added missing scaling by volume See merge request !9
  f9d13ded
- Added missing scaling by volume · 61c318da
  mkirsz authored 4 months ago
  
  61c318da
- Update .gitlab-ci.yml file · d5f622ff
  Marcin Kirsz authored 4 months ago
  
  d5f622ff
- Merge branch 'develop' into 'main' · 257d3dfe
  Marcin Kirsz authored 4 months ago
  
  Develop See merge request !8
  257d3dfe
- 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
- Merge branch 'develop' into 'main' · 094909de
  Marcin Kirsz authored 4 months ago
  
  Develop See merge request !7
  094909de
- 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
- Merge branch 'develop' into 'main' · f8ff9ef0
  Marcin Kirsz authored 4 months ago
  
  Develop See merge request !6
  f8ff9ef0
- 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
- Merge branch 'develop' into 'main' · 36b0cfdb
  Marcin Kirsz authored 4 months ago
  
  Subtracting mean for error prediction See merge request !5
  36b0cfdb
- 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
- Merge branch 'develop' into 'main' · 1414cad1
  Marcin Kirsz authored 4 months ago
  
  Add init PD See merge request !4
  1414cad1
- Add init PD · 10f4eb3f
  Marcin Kirsz authored 4 months ago
  
  10f4eb3f
- Merge branch 'develop' into 'main' · a202db50
  Marcin Kirsz authored 4 months ago
  
  Develop See merge request !3
  a202db50
- 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 5 months ago
  
  cb328797
Oct 25, 2024
- Merge branch 'develop' into 'main' · 3c069836
  Marcin Kirsz authored 5 months ago
  
  Develop See merge request !2
  3c069836