Commits · 1.4 · materials-modeling / calorine · GitLab

Feb 01, 2023
- Merge branch '54-release-1.4' into 'master' · 06ef70cd
  Paul Erhart authored Feb 01, 2023
  View commits for tag 1.4 1.4
  
  06ef70cd
- Resolve "Release 1.4" · 09523ec0
  Paul Erhart authored Feb 01, 2023
  
  09523ec0
- Merge branch 'added-nep-execution-tests' into 'master' · 0050dfe5
  Paul Erhart authored Feb 01, 2023
  0050dfe5
- Added nep execution test · 46f3d30e
  Paul Erhart authored Feb 01, 2023
  
  46f3d30e
- Merge branch 'added-tests-for-relax_structure' into 'master' · 1599c289
  Paul Erhart authored Feb 01, 2023
  1599c289
- Added tests for relax_structure · 87306cbb
  Paul Erhart authored Feb 01, 2023
  
  87306cbb
- Merge branch 'added-tests-for-setup_training' into 'master' · d6dcab04
  Paul Erhart authored Feb 01, 2023
  d6dcab04
- Added tests for setup_training · 27160b9d
  Paul Erhart authored Feb 01, 2023
  
  27160b9d
Jan 31, 2023
- Merge branch 'type-conversion-in-read_nepfile' into 'master' · 99e28162
  Paul Erhart authored Jan 31, 2023
  99e28162
- Merge branch 'bugfix-stiffness' into 'master' · 5ff45313
  Paul Erhart authored Jan 31, 2023
  5ff45313
- Fixed bug in the deformation generation · 5e8a41f5
  Fredrik Eriksson authored Jan 31, 2023 and Paul Erhart committed Jan 31, 2023
  
  5e8a41f5
- Added type conversion to read_nepfile · 344d3f93
  Paul Erhart authored Jan 31, 2023
  
  344d3f93
- Merge branch 'add-logfile-option-to-relax_structure' into 'master' · 71b10426
  Paul Erhart authored Jan 31, 2023
  71b10426
- Extend functionality of relax_structure function · c35b80ff
  Paul Erhart authored Jan 31, 2023
  
  c35b80ff
Jan 10, 2023
- Merge branch '45-add-function-for-calculating-elastic-stiffness' into 'master' · c0edc894
  Paul Erhart authored Jan 10, 2023
  c0edc894
- Added basic function for calculation of stiffness tensor · 0a61667d
  Paul Erhart authored Jan 10, 2023
  
  0a61667d
Dec 08, 2022
- Merge branch 'serialize-cpunep' into 'master' · 149d9afa
  Eric Lindgren authored Dec 08, 2022
  149d9afa
- Serialize CPUNEP and fix some type hints · 8e416dee
  Eric Lindgren authored Dec 08, 2022
  
  8e416dee
Dec 05, 2022
- Merge branch 'tutorial-on-pca' into 'master' · 900a2daa
  Paul Erhart authored Dec 05, 2022
  900a2daa
- Add tutorial for pca · 346c3e6a
  Eric Lindgren authored Dec 05, 2022 and Paul Erhart committed Dec 05, 2022
  
  346c3e6a
Nov 24, 2022
- Merge branch 'add-function-for-structure-relaxation' into 'master' · 92b15db2
  Paul Erhart authored Nov 24, 2022
  92b15db2
- Add function for structure relaxation · 9daabc02
  Paul Erhart authored Nov 24, 2022
  
  9daabc02
Nov 16, 2022
- Merge branch 'fix-write-mass-in-xyz' into 'master' · 604e4fb4
  Paul Erhart authored Nov 16, 2022
  604e4fb4
- Update write_xyz with mass · a5fb4b89
  Erik Fransson authored Nov 16, 2022 and Paul Erhart committed Nov 16, 2022
  
  a5fb4b89
- Merge branch 'add-flatten-to-get-parity-data' into 'master' · d92809fb
  Paul Erhart authored Nov 16, 2022
  d92809fb
- Add flatten to get parity data · 7ca7389b
  Paul Erhart authored Nov 16, 2022
  
  7ca7389b
Oct 26, 2022
- Merge branch 'hac2rtc' into 'master' · 487ef9ee
  Eric Lindgren authored Oct 26, 2022
  487ef9ee
- Added function to tools to convert from a hac to a rtc · e1bfceda
  Fredrik Eriksson authored Oct 26, 2022 and Eric Lindgren committed Oct 26, 2022
  
  e1bfceda
Oct 19, 2022
- Merge branch 'fix-xyz-in-in-docstrings' into 'master' · 9f00285f
  Paul Erhart authored Oct 19, 2022
  9f00285f
- Replace xyz.in with mode.xyz in docstrings · 2c28e05f
  Paul Erhart authored Oct 19, 2022
  
  2c28e05f
- Merge branch '43-release-1.3' into 'master' · be2d7148
  Paul Erhart authored Oct 19, 2022
  View commits for tag 1.3 1.3
  
  be2d7148
- Resolve "Release 1.3" · 5a9482ff
  Paul Erhart authored Oct 19, 2022
  
  5a9482ff
- Merge branch 'parity-from-list-of-structures' into 'master' · 568ab8a5
  Paul Erhart authored Oct 19, 2022
  568ab8a5
- Add function for extracting parity data from list of structures · 3563cd2d
  Eric Lindgren authored Oct 19, 2022 and Paul Erhart committed Oct 19, 2022
  
  3563cd2d
- Merge branch 'update-read-runfile' into 'master' · eb001372
  Paul Erhart authored Oct 19, 2022
  eb001372
- Update read_runfile to gpumd v3.3.1 · 2374fae0
  Eric Lindgren authored Oct 19, 2022 and Paul Erhart committed Oct 19, 2022
  
  2374fae0
Oct 17, 2022
- Merge branch 'updated-cpu-nep-to-version-1.1' into 'master' · 8df789e9
  Paul Erhart authored Oct 17, 2022
  8df789e9
Oct 15, 2022
- Updated CPU NEP version to 1.1 · 351d5273
  Paul Erhart authored Oct 15, 2022
  
  351d5273
Oct 12, 2022
- Merge branch 'merge-write-io-nep-gpumd' into 'master' · 9aa612b4
  Paul Erhart authored Oct 12, 2022
  9aa612b4
Oct 11, 2022
- Clean up write_xyz to not write comment/columns · ef16f7e8
  Eric Lindgren authored Oct 11, 2022
  
  ef16f7e8