Commits · 2.1 · materials-modeling / calorine · GitLab

Dec 27, 2023
- Merge branch '82-release-2.1' into 'master' · d46d22c2
  Paul Erhart authored Dec 27, 2023
  View commits for tag 2.1 2.1
  
  d46d22c2
- Release 2.1 · b879bd58
  Paul Erhart authored Dec 27, 2023
  
  b879bd58
Dec 25, 2023
- Merge branch 'add-function-for-parsing-mcmd-output' into 'master' · 2ff35cb5
  Paul Erhart authored Dec 25, 2023
  2ff35cb5
- Add function for parsing Monte Carlo output · eac0295b
  Paul Erhart authored Dec 25, 2023
  
  eac0295b
- Merge branch 'update-dockerfile' into 'master' · 6c75a281
  Paul Erhart authored Dec 25, 2023
  6c75a281
- Update Dockerfile · 6f5424d7
  Paul Erhart authored Dec 25, 2023
  
  6f5424d7
Nov 13, 2023
- Merge branch 'add-function-for-reading-run_in-file' into 'master' · f509f9a2
  Paul Erhart authored Nov 13, 2023
  f509f9a2
- Added function for reading run.in files · faf780c6
  Paul Erhart authored Nov 13, 2023
  
  faf780c6
- Merge branch '72-suggestion-simple-tutorial-on-training-a-nep' into 'master' · a68ad1bb
  Eric Lindgren authored Nov 13, 2023
  a68ad1bb
- Added simple tutorial on training a NEP · 2910697e
  Erik Fransson authored Nov 13, 2023 and Eric Lindgren committed Nov 13, 2023
  
  2910697e
Nov 07, 2023
- Merge branch 'pybind11-python3.11' into 'master' · a0f1e338
  Eric Lindgren authored Nov 07, 2023
  a0f1e338
- relax version requirement in pyproject.toml, to allow pybind11 to work with python 3.11 · dbfd6b43
  Eric Lindgren authored Nov 07, 2023
  
  dbfd6b43
Oct 19, 2023
- Merge branch '66-fix-zenodo-badge' into 'master' · 2477bcc5
  Eric Lindgren authored Oct 19, 2023
  2477bcc5
- Added zenodo badge to homepage · 4638298a
  Paul Erhart authored Oct 19, 2023 and Eric Lindgren committed Oct 19, 2023
  
  4638298a
Sep 15, 2023
- Merge branch 'fix-rendering-of-title-in-documentation' into 'master' · 7b8a2fba
  Paul Erhart authored Sep 15, 2023
  7b8a2fba
- Fixed rendering of CsPbBr3 in documentation · 0e9426a4
  Paul Erhart authored Sep 15, 2023
  
  0e9426a4
- Merge branch '46-release-2.0' into 'master' · 76b53e81
  Paul Erhart authored Sep 15, 2023
  View commits for tag 2.0 2.0
  
  76b53e81
- Release 2.0 · e81aeab2
  Paul Erhart authored Sep 15, 2023
  
  e81aeab2
Sep 14, 2023
- Merge branch 'gpumd3.8-polarizability-fix' into 'master' · 88de6e9a
  Paul Erhart authored Sep 14, 2023
  88de6e9a
- Fixed compatibility with GPUMD 3.8 syntax · a9974caa
  Nicklas Österbacka authored Sep 14, 2023 and Paul Erhart committed Sep 14, 2023
  
  a9974caa
- Merge branch 'type-and-species-checks' into 'master' · ad352358
  Paul Erhart authored Sep 14, 2023
  ad352358
- Type and species checks · c483cc35
  Eric Lindgren authored Sep 14, 2023 and Paul Erhart committed Sep 14, 2023
  
  c483cc35
Sep 13, 2023
- Merge branch 'support-for-polarizability-models' into 'master' · 99dd5afc
  Paul Erhart authored Sep 13, 2023
  99dd5afc
- Support for polarizability models · ac1801d8
  Paul Erhart authored Sep 13, 2023
  
  ac1801d8
Sep 02, 2023
- Merge branch 'add-lbfgs-minimizer' into 'master' · 6b52551a
  Paul Erhart authored Sep 02, 2023
  6b52551a
- added lbfgs minimizer to relax_structures · 28e2eca1
  Erik Fransson authored Sep 02, 2023 and Paul Erhart committed Sep 02, 2023
  
  28e2eca1
Aug 28, 2023
- Merge branch 'split-with-kfold' into 'master' · 528d3e62
  Paul Erhart authored Aug 28, 2023
  528d3e62
- Add k-fold data splitting via scikit learn · 46ef05ad
  Eric Lindgren authored Aug 28, 2023 and Paul Erhart committed Aug 28, 2023
  
  46ef05ad
Aug 07, 2023
- Merge branch 'fix-handling-of-incomplete-xyz-files' into 'master' · e8545d25
  Eric Lindgren authored Aug 07, 2023
  e8545d25
- Catch error when train.xyz/test.xyz are missing · ca6b5fd2
  Paul Erhart authored Aug 07, 2023 and Eric Lindgren committed Aug 07, 2023
  
  ca6b5fd2
Jun 20, 2023
- Merge branch 'fix-virials-gpumd-3.6' into 'master' · 105b84a4
  Eric Lindgren authored Jun 20, 2023
  105b84a4
- Fixed virial parsing from nep-3.6 · 85cec626
  Paul Erhart authored Jun 20, 2023 and Eric Lindgren committed Jun 20, 2023
  
  85cec626
Jun 19, 2023
- Merge branch 'pybind11-pyproject' into 'master' · cd9f0dcb
  Paul Erhart authored Jun 19, 2023
  cd9f0dcb
- Use pyproject.toml to install pybind11 · 10a6b987
  Eric Lindgren authored Jun 19, 2023 and Paul Erhart committed Jun 19, 2023
  
  10a6b987
Jun 09, 2023
- Merge branch 'second-order-central-difference' into 'master' · bf530666
  Paul Erhart authored Jun 09, 2023
  bf530666
- Second order central difference · a12b3a78
  Eric Lindgren authored Jun 09, 2023 and Paul Erhart committed Jun 09, 2023
  
  a12b3a78
May 26, 2023
- Merge branch 'polarizability' into 'master' · d548dffc
  Eric Lindgren authored May 26, 2023
  d548dffc
- Added functionality for parsing of diple/polarizability data · ca4b2416
  Petter Rosander authored May 26, 2023 and Eric Lindgren committed May 26, 2023
  
  ca4b2416
May 10, 2023
- Merge branch 'add-zenodo-badge' into 'master' · fd537686
  Paul Erhart authored May 10, 2023
  fd537686
- Added badge for zenodo to show on GL landing page · 9db80335
  Paul Erhart authored May 10, 2023
  
  9db80335