Commits · 3.2 · materials-modeling / calorine · GitLab

Aug 27, 2025
- 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
- Merge branch '118-fix-stress-units-in-example' into 'master' · 68ce96bb
  Paul Erhart authored Aug 04, 2025
  68ce96bb
- Fix stress units in get_stress example · 81ba0e00
  Paul Erhart authored Aug 04, 2025
  
  81ba0e00
- Merge branch '119-change-in-gpumd-stress-calculation' into 'master' · ef509551
  Paul Erhart authored Aug 04, 2025
  ef509551
- Resolve "Changes in stresses between GPUMD versions" · bfb3749f
  Eric Lindgren authored Aug 04, 2025 and Paul Erhart committed Aug 04, 2025
  
  bfb3749f
Jul 02, 2025
- Merge branch 'non-zero-parameters-in-nep-model-file' into 'master' · b4a02621
  Eric Lindgren authored Jul 02, 2025
  b4a02621
- Allow parameters to be exactly zero · 7dd5173a
  Paul Erhart authored Jul 02, 2025 and Eric Lindgren committed Jul 02, 2025
  
  7dd5173a
Jul 01, 2025
- Merge branch 'rename-ins-tutorial' into 'master' · 99f45051
  Eric Lindgren authored Jul 01, 2025
  99f45051
- change name and update symlink · cf46057a
  Eric Lindgren authored Jul 01, 2025
  
  cf46057a
Jun 24, 2025
- Merge branch 'reformat-ins-tutorial' into 'master' · 1ea1b225
  Paul Erhart authored Jun 24, 2025
  1ea1b225
- hide cell input and output in ins tutorial · cfcede68
  Eric Lindgren authored Jun 24, 2025 and Paul Erhart committed Jun 24, 2025
  
  cfcede68
Jun 19, 2025
- Merge branch 'ins-simulation-tutorial' into 'master' · 1f5c96e7
  Paul Erhart authored Jun 19, 2025
  1f5c96e7
- Ins simulation tutorial · fb9ef4d0
  Eric Lindgren authored Jun 19, 2025 and Paul Erhart committed Jun 19, 2025
  
  fb9ef4d0
May 24, 2025
- Merge branch 'fixed-docstring-write_runfile' into 'master' · 79dbe589
  Paul Erhart authored May 24, 2025
  79dbe589
- Fixed the docstring for the write_runfile function · 2ba463fe
  Paul Erhart authored May 24, 2025
  
  2ba463fe
May 23, 2025
- Merge branch 'updated-dockerfile' into 'master' · 2181bf4d
  Paul Erhart authored May 23, 2025
  2181bf4d
- Updated dockerfil · 0ac1582a
  Paul Erhart authored May 23, 2025
  
  0ac1582a
- Merge branch 'set-up-twine-with-token' into 'master' · 7c32508f
  Paul Erhart authored May 23, 2025
  View commits for tag 3.1 3.1
  
  7c32508f
- Switch back to source distribution · 50d061ed
  Paul Erhart authored May 23, 2025
  
  50d061ed
- Merge branch 'set-up-twine-with-token' into 'master' · 3f9685dd
  Paul Erhart authored May 23, 2025
  3f9685dd
- Set up publishing to PyPI via token · b86bb54a
  Paul Erhart authored May 23, 2025
  
  b86bb54a
- Merge branch 'release-3.1' into 'master' · b5dd34e1
  Paul Erhart authored May 23, 2025
  b5dd34e1
- Release 3.1 · 51e12d36
  Paul Erhart authored May 23, 2025
  
  51e12d36
May 22, 2025
- Merge branch 'convenience-interface-to-spglib-functions' into 'master' · 58263703
  Paul Erhart authored May 22, 2025
  58263703
- Improvements to convenience functions · 561c7ae7
  Paul Erhart authored May 22, 2025
  
  561c7ae7