Commits · 2.0 · materials-modeling / calorine · GitLab

Sep 15, 2023
- 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
- Merge branch 'release-1.7' into 'master' · fd05033e
  Paul Erhart authored May 10, 2023
  View commits for tag 1.7 1.7
  
  fd05033e
- Incremented to version 1.7 · 1767990f
  Paul Erhart authored May 10, 2023
  
  1767990f
- Merge branch 'gpumd3.6-compatibility' into 'master' · 70b74659
  Paul Erhart authored May 10, 2023
  70b74659
- Fixed GPUMD 3.6 compatibility · 9a547fd4
  Nicklas Österbacka authored May 10, 2023 and Paul Erhart committed May 10, 2023
  
  9a547fd4
May 05, 2023
- Merge branch 'dipole-gradient' into 'master' · 87e082c9
  Paul Erhart authored May 05, 2023
  87e082c9
- Compute gradients in CPUNEP · b2bd5ea5
  Eric Lindgren authored May 05, 2023 and Paul Erhart committed May 05, 2023
  
  b2bd5ea5
- Merge branch 'fixed-flake8-conditions' into 'master' · 85ff3749
  Paul Erhart authored May 05, 2023
  85ff3749
- Standardized flake8 handling of quotes · 961d8d85
  Paul Erhart authored May 05, 2023
  
  961d8d85
May 02, 2023
- Merge branch 'fix-latent-space-order' into 'master' · af0de87f
  Eric Lindgren authored May 02, 2023
  af0de87f
- Reorder reshape in get_latent_space to give correct latent space representations · a04cee00
  Eric Lindgren authored May 02, 2023
  
  a04cee00
- Merge branch 'update-to-gpumd3.7' into 'master' · af1ab038
  Eric Lindgren authored May 02, 2023
  af1ab038
- Update to gpumd3.7 · 77d6e3b6
  Eric Lindgren authored May 02, 2023
  
  77d6e3b6
Apr 21, 2023
- Merge branch 'fix-relax-structure-docstring' into 'master' · 759adaa5
  Paul Erhart authored Apr 21, 2023
  759adaa5
- Merge branch 'fixes-to-tutorials' into 'master' · c01bfa8c
  Paul Erhart authored Apr 21, 2023
  c01bfa8c
- Fix hyperlink format in tutorials · 322fda9d
  Paul Erhart authored Apr 21, 2023
  
  322fda9d
- Merge branch '64-release-1.6' into 'master' · 29e64b9f
  Paul Erhart authored Apr 21, 2023
  View commits for tag 1.6 1.6
  
  29e64b9f