Commits · 3.1 · materials-modeling / calorine

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May 23, 2025
- 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
May 07, 2025
- Merge branch 'bump_nep_cpu' into 'master' · 0eeb6f91
  Paul Erhart authored May 07, 2025
  0eeb6f91
- Merge branch '109-importing-something-requires-phonopy' into 'master' · 04559697
  Paul Erhart authored May 07, 2025
  04559697
- Throw ModuleNotFoundError in Phonopy function · 94143cbc
  Eric Lindgren authored May 07, 2025 and Paul Erhart committed May 07, 2025
  
  94143cbc
- bump nep_cpu · 38402d42
  Eric Lindgren authored May 07, 2025
  
  38402d42
Apr 08, 2025
- Merge branch 'pyproject' into 'master' · 36ab290c
  Eric Lindgren authored Apr 08, 2025
  36ab290c
Mar 26, 2025
- Migrate to pyproject.toml · 13717292
  Jakub Fojt authored Mar 26, 2025
  
  13717292
Feb 05, 2025
- Merge branch 'read_msd' into 'master' · 6f02684e
  Paul Erhart authored Feb 05, 2025
  6f02684e
- Read msd · 7769fb06
  Eric Lindgren authored Feb 05, 2025 and Paul Erhart committed Feb 05, 2025
  
  7769fb06
Dec 10, 2024
- Merge branch '107-get-descriptor' into 'master' · 415a194e
  Eric Lindgren authored Dec 10, 2024
  415a194e
- Add `get_descriptor` to CPUNEP · eef97137
  Eric Lindgren authored Dec 10, 2024
  
  eef97137
Nov 30, 2024
- Merge branch 'extended-read_thermodynamic_data-function' into 'master' · 44039f4f
  Paul Erhart authored Nov 30, 2024
  44039f4f
- Extended functionality of read_thermodynamic_data function · f8a5c408
  Paul Erhart authored Nov 30, 2024
  
  f8a5c408
Nov 08, 2024
- Merge branch 'fix-typo-in-tutorial' into 'master' · 37035bf2
  Paul Erhart authored Nov 08, 2024
  37035bf2
- nb typo · e005edc0
  Erik Fransson authored Nov 08, 2024
  
  e005edc0
Oct 25, 2024
- Merge branch 'release-3.0' into 'master' · a9b68448
  Paul Erhart authored Oct 25, 2024
  View commits for tag 3.0 3.0
  
  a9b68448
- Bumped version to 3.0 · 69d6f489
  Paul Erhart authored Oct 25, 2024
  
  69d6f489
- Merge branch '83-getting-started' into 'master' · e9caf900
  Paul Erhart authored Oct 25, 2024
  e9caf900
- Resolve "Add "getting started" page" · 984a5b60
  Eric Lindgren authored Oct 25, 2024 and Paul Erhart committed Oct 25, 2024
  
  984a5b60
- Merge branch '88-option-to-set-number-of-gpus-to-use-in-gpunep' into 'master' · eb66076b
  Paul Erhart authored Oct 25, 2024
  eb66076b
- Fix GPU visibility for GPUMD · c5f5d2f3
  Eric Lindgren authored Oct 25, 2024 and Paul Erhart committed Oct 25, 2024
  
  c5f5d2f3
- Merge branch 'added-pressure-to-relax_structure' into 'master' · fe8b734b
  Eric Lindgren authored Oct 25, 2024
  fe8b734b
- Added option to set target pressure to relax_structure function · 49c35f3d
  Paul Erhart authored Oct 25, 2024 and Eric Lindgren committed Oct 25, 2024
  
  49c35f3d
Oct 24, 2024
- Merge branch 'fix-relaxation-with-fixed-cell' into 'master' · f6debfe0
  Paul Erhart authored Oct 24, 2024
  f6debfe0
- Switched from constraints to filter for relaxation with fixed cell or volume · 297e6fe0
  Paul Erhart authored Oct 24, 2024
  
  297e6fe0
- Merge branch 'ase-v3.23' into 'master' · 19cad5c6
  Paul Erhart authored Oct 24, 2024
  19cad5c6
- Ase v3.23 · 8d3a3e9b
  Eric Lindgren authored Oct 24, 2024 and Paul Erhart committed Oct 24, 2024
  
  8d3a3e9b
Oct 23, 2024
- Merge branch 'upgrade-to-gpumd-v3.9.5' into 'master' · 1a410b04
  Eric Lindgren authored Oct 23, 2024
  1a410b04
- Upgrade to gpumd v3.9.5 · 856b542f
  Paul Erhart authored Oct 23, 2024 and Eric Lindgren committed Oct 23, 2024
  
  856b542f
Oct 21, 2024
- Merge branch 'add-hiphive-to-ci' into 'master' · 5f0f3542
  Paul Erhart authored Oct 21, 2024
  5f0f3542
- Make NEP training tutorial runnable in CI · 253a36c5
  Paul Erhart authored Oct 21, 2024
  
  253a36c5
- Merge branch 'polarizability-gradient' into 'master' · 31243f02
  Paul Erhart authored Oct 21, 2024
  31243f02
- Polarizability gradient · 5f3d0914
  Eric Lindgren authored Oct 21, 2024 and Paul Erhart committed Oct 21, 2024
  
  5f3d0914