Commits · master · materials-modeling / calorine · GitLab

Dec 09, 2025
- Merge branch 'add-information-entropy-calculation' into 'master' · d7e1b86d
  Paul Erhart authored Dec 09, 2025
  d7e1b86d
- Added function for computing the information entropy of a set of descriptors · bb4dd968
  Paul Erhart authored Dec 09, 2025
  
  bb4dd968
Dec 02, 2025
- Merge branch 'fix-read-msd' into 'master' · 90884a65
  Eric Lindgren authored Dec 02, 2025
  90884a65
- Fixed parsing of msd.out files with multiple groups · e0b8c601
  Paul Erhart authored Dec 02, 2025 and Eric Lindgren committed Dec 02, 2025
  
  e0b8c601
- Merge branch 'update-structure-parsing' into 'master' · 27d32ec7
  Eric Lindgren authored Dec 02, 2025
  27d32ec7
- Upgraded analysis functionality to handle qNEP models · 4e2ba339
  Paul Erhart authored Dec 02, 2025 and Eric Lindgren committed Dec 02, 2025
  
  4e2ba339
Dec 01, 2025
- Merge branch 'fix-parsing-of-thermodynamic-data' into 'master' · 3e19d894
  Eric Lindgren authored Dec 01, 2025
  3e19d894
- Removed unneccessary ValueError when dump_thermo keyword is missing · 4b44b42b
  Paul Erhart authored Dec 01, 2025 and Eric Lindgren committed Dec 01, 2025
  
  4b44b42b
Nov 29, 2025
- Merge branch '113-fix-loading-of-charge-nep-models' into 'master' · 3c028544
  Paul Erhart authored Nov 29, 2025
  3c028544
- Support for loading charge NEP models · 2a96275f
  Paul Erhart authored Nov 29, 2025
  
  2a96275f
Oct 27, 2025
- Merge branch '120-updated-tutorials' into 'master' · 04dec5b4
  Paul Erhart authored Oct 27, 2025
  04dec5b4
- Fixed failing notebooks · af65a136
  Paul Erhart authored Oct 27, 2025
  
  af65a136
- Merge branch 'fix-grid' into 'master' · 4a131314
  Paul Erhart authored Oct 27, 2025
  4a131314
- Updated settings for grid · 9fb2d230
  Paul Erhart authored Oct 27, 2025
  
  9fb2d230
Sep 15, 2025
- Merge branch '122-rename-load_restart-to-read_restart' into 'master' · 642fd966
  Paul Erhart authored Sep 15, 2025
  642fd966
- Merge branch '123-fixup-typo-in-gpunep-docs' into 'master' · 4969e3b4
  Paul Erhart authored Sep 15, 2025
  4969e3b4
- update GPUNEP docs · d16ade38
  Eric Lindgren authored Sep 15, 2025
  
  d16ade38
- rename load_restart to read_restart · 7deb1c3e
  Eric Lindgren authored Sep 15, 2025
  
  7deb1c3e
Sep 12, 2025
- Merge branch 'simple-faq-page' into 'master' · e3fa3f26
  Paul Erhart authored Sep 12, 2025
  e3fa3f26
- faq page · 8fce3a55
  Erik Fransson authored Sep 12, 2025 and Paul Erhart committed Sep 12, 2025
  
  8fce3a55
Aug 29, 2025
- Merge branch 'fixup-type-hinting' into 'master' · 5b98be76
  Paul Erhart authored Aug 29, 2025
  5b98be76
- Remove type keyword which is not supported in python <3.12 · ede5dc8a
  Eric Lindgren authored Aug 29, 2025 and Paul Erhart committed Aug 29, 2025
  
  ede5dc8a
Aug 27, 2025
- Merge branch 'fixup-remove-erronous-print' into 'master' · 5bab05bf
  Paul Erhart authored Aug 27, 2025
  5bab05bf
- Remove rogue print stataement · 371a3ffa
  Eric Lindgren authored Aug 27, 2025 and Paul Erhart committed Aug 27, 2025
  
  371a3ffa
- Merge branch 'release-3.2' into 'master' · c15b2d1c
  Paul Erhart authored Aug 27, 2025
  View commits for tag 3.2 3.2
  c15b2d1c
- Bumped version to 3.2 · 475eb087
  Paul Erhart authored Aug 27, 2025
  
  475eb087
- Merge branch '114-add-functionality-for-manipulating-nep-restart-files' into 'master' · 1e65f4e0
  Paul Erhart authored Aug 27, 2025
  1e65f4e0
- Added functionality for manipulating NEP restart files · 23b72b3d
  Eric Lindgren authored Aug 27, 2025 and Paul Erhart committed Aug 27, 2025
  
  23b72b3d
Aug 22, 2025
- Merge branch 'fix-relax-structure-docs' into 'master' · 7396a640
  Paul Erhart authored Aug 22, 2025
  7396a640
- Remove misplaced link · 5801d749
  Eric Lindgren authored Aug 22, 2025 and Paul Erhart committed Aug 22, 2025
  
  5801d749
- Merge branch 'fix-scheduled-ci' into 'master' · d7be8236
  Eric Lindgren authored Aug 22, 2025
  d7be8236
- allow scheduled jobs to fail when triggered manually as to not have them be blocking · 296a30c6
  Eric Lindgren authored Aug 22, 2025
  
  296a30c6
Aug 19, 2025
- Merge branch 'nightly-rebuild-of-gpumd' into 'master' · 72c5d4e3
  Paul Erhart authored Aug 19, 2025
  72c5d4e3
- Add weekly GPUMD rebuild and test · edee9e2f
  Eric Lindgren authored Aug 19, 2025 and Paul Erhart committed Aug 19, 2025
  
  edee9e2f
Aug 06, 2025
- Merge branch '106-update-output-format-for-phono3py' into 'master' · 6a1de5cd
  Eric Lindgren authored Aug 06, 2025
  6a1de5cd
- Resolve "Update output format for phono3py" · b0e793e4
  Eric Lindgren authored Aug 06, 2025
  
  b0e793e4
- Merge branch 'testing-new-sphinx-themes' into 'master' · 85c8f2a2
  Eric Lindgren authored Aug 06, 2025
  85c8f2a2
- New sphinx theme · 393dcdc7
  Paul Erhart authored Aug 06, 2025 and Eric Lindgren committed Aug 06, 2025
  
  393dcdc7
Aug 04, 2025
- Merge branch 'phonopy-tools' into 'master' · b1f57863
  Paul Erhart authored Aug 04, 2025
  b1f57863
- Phonopy utility tools functions · 604ef25b
  Erik Fransson authored Aug 04, 2025 and Paul Erhart committed Aug 04, 2025
  
  604ef25b