Commits · master · Jesper Byggmästar / calorine · GitLab

Feb 20, 2023
- Merge branch 'fixes-to-documentation' into 'master' · ab688cea
  Paul Erhart authored Feb 20, 2023
  ab688cea
- Fixes to documentation · 4874eb5c
  Paul Erhart authored Feb 20, 2023
  
  4874eb5c
- Merge branch 'include-pca-in-documentation' into 'master' · 323ef207
  Paul Erhart authored Feb 20, 2023
  323ef207
- Included tutorial on PCA in documentation · e36b70f5
  Paul Erhart authored Feb 20, 2023
  
  e36b70f5
- Merge branch 'add-gpu-tags-to-CI' into 'master' · e0e4e1e6
  Paul Erhart authored Feb 20, 2023
  e0e4e1e6
- Specified which CI jobs require GPU · d684b57a
  Paul Erhart authored Feb 20, 2023
  
  d684b57a
- Merge branch 'add-potential-reading-and-writing' into 'master' · 99dd23c4
  Paul Erhart authored Feb 20, 2023
  99dd23c4
- Added reading and writing functionality for potentials (nep.txt) · c6f862fd
  Paul Erhart authored Feb 20, 2023
  
  c6f862fd
Feb 06, 2023
- Merge branch 'include-get_rtc_from_hac' into 'master' · 5b9b1b2b
  Paul Erhart authored Feb 06, 2023
  5b9b1b2b
- Added get_rtc_from_hac function to documentation · b19b0741
  Paul Erhart authored Feb 06, 2023
  
  b19b0741
Feb 01, 2023
- Merge branch 'fix-link-in-stiffness-docstring' into 'master' · 42b8464f
  Paul Erhart authored Feb 01, 2023
  42b8464f
- Fixed links and syntax errors in docstrings · 3613704f
  Paul Erhart authored Feb 01, 2023
  
  3613704f
- 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
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- 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
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- Update write_xyz with mass · a5fb4b89
  Erik Fransson authored Nov 16, 2022 and Paul Erhart committed Nov 16, 2022
  
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- Merge branch 'add-flatten-to-get-parity-data' into 'master' · d92809fb
  Paul Erhart authored Nov 16, 2022
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- Add flatten to get parity data · 7ca7389b
  Paul Erhart authored Nov 16, 2022
  
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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