Commits · a0078eacbe15b3f2b7b4e5643b5d6c3ee9ae4ec1 · Tadah / MLIP

Mar 12, 2025
- WIP commit - 20250312_170718 · a0078eac
  Marcin Kirsz authored 1 week ago
  
  a0078eac
Mar 09, 2025
- Working tadah::mlip workspace · eacb8748
  mkirsz authored 2 weeks ago
  
  eacb8748
- WiP · e4f7a679
  mkirsz authored 2 weeks ago
  
  e4f7a679
Mar 08, 2025
- All? · 5fbbb514
  mkirsz authored 2 weeks ago
  
  5fbbb514
- All? · 7920cec8
  mkirsz authored 2 weeks ago
  
  7920cec8
Mar 07, 2025
- New classes with tests · c0c4db5a
  mkirsz authored 2 weeks ago
  
  c0c4db5a
- Separation of data gathering from parsing · 7c73a55e
  mkirsz authored 2 weeks ago
  
  7c73a55e
- Fixed repeated index on forces printing. Enforce all class members to zero. · b753e01b
  mkirsz authored 2 weeks ago
  
  b753e01b
- Working AFlow · 539d5508
  mkirsz authored 2 weeks ago
  
  539d5508
Mar 06, 2025
- Working NOMAD sreader · 07b75de3
  Marcin Kirsz authored 2 weeks ago
  
  07b75de3
- Integration of --sources into sreader and preditct · 32d9fc0d
  mkirsz authored 2 weeks ago
  
  32d9fc0d
Mar 05, 2025
- WIP: Works... · eb9e4e36
  Marcin Kirsz authored 2 weeks ago
  
  eb9e4e36
- Bypassing gemmi tests · e338ee22
  mkirsz authored 2 weeks ago
  
  e338ee22
Mar 04, 2025
- Json lib use git tag · 741fbd31
  mkirsz authored 2 weeks ago
  
  741fbd31
- WIP: Structure Readers · e4fed438
  Marcin Kirsz authored 2 weeks ago
  
  e4fed438
- WIP: Structure Readers · 58d653ef
  Marcin Kirsz authored 2 weeks ago
  
  58d653ef
- do not share cache across pipelines · 4ea363d7
  Marcin Kirsz authored 2 weeks ago
  
  4ea363d7
- Renaming DatasetWriter to StructreWriter · 612a9206
  Marcin Kirsz authored 2 weeks ago
  
  612a9206
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