Commits · 3.0 · materials-modeling / calorine · GitLab

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
Oct 17, 2024
- Merge branch 'add-function-for-parsing-thermodynamic-data' into 'master' · 1e8c94b2
  Paul Erhart authored Oct 17, 2024
  1e8c94b2
- Added function for parsing thermodynamic data · cef2dfeb
  Paul Erhart authored Oct 17, 2024
  
  cef2dfeb
Sep 18, 2024
- Merge branch 'carry-masses-to-phonopy' into 'master' · 90d4e849
  Eric Lindgren authored Sep 18, 2024
  90d4e849
- Make sure the masses intended by the user are forwarded to phonopy · b4f7b898
  Paul Erhart authored Sep 18, 2024 and Eric Lindgren committed Sep 18, 2024
  
  b4f7b898
Jul 26, 2024
- Merge branch 'release-2.3.1' into 'master' · 8c96872b
  Paul Erhart authored Jul 26, 2024
  View commits for tag 2.3.1 2.3.1
  8c96872b
- Release 2.3.1 · 5307b669
  Paul Erhart authored Jul 26, 2024
  
  5307b669
Jul 17, 2024
- Merge branch '98-macosx-installation-error' into 'master' · 0658090d
  Paul Erhart authored Jul 17, 2024
  0658090d
- remove -shared compilation option; seems to cause issues on Mac and might not be needed · a68dae13
  Eric Lindgren authored Jul 17, 2024 and Paul Erhart committed Jul 17, 2024
  
  a68dae13
Jun 27, 2024
- Merge branch 'fix-formatting-in-freen-tutorial' into 'master' · b6db5b8e
  Paul Erhart authored Jun 27, 2024
  b6db5b8e
- Fixed formatting of reference list in free energy tutorial · bd0cec30
  Paul Erhart authored Jun 27, 2024
  
  bd0cec30
Jun 25, 2024
- Merge branch 'free-energy-tutorial' into 'master' · 3ac27f59
  Paul Erhart authored Jun 25, 2024
  3ac27f59
- Tutorial on free energy calculations · 679a6cea
  Erik Fransson authored Jun 25, 2024 and Paul Erhart committed Jun 25, 2024
  
  679a6cea
Jun 10, 2024
- Merge branch 'release-2.3' into 'master' · ca879d7d
  Paul Erhart authored Jun 10, 2024
  View commits for tag 2.3 2.3
  ca879d7d
- Release 2.3 · f6f67a51
  Paul Erhart authored Jun 10, 2024
  
  f6f67a51
Jun 04, 2024
- Merge branch 'setup_training_with_enforced' into 'master' · 135b3533
  Eric Lindgren authored Jun 04, 2024
  135b3533
- kfold with enforced fix · 16ed7595
  Erik Fransson authored Jun 04, 2024 and Eric Lindgren committed Jun 04, 2024
  
  16ed7595
May 30, 2024
- Merge branch 'fix-phonopy-kwargs' into 'master' · b2ffe4f5
  Paul Erhart authored May 30, 2024
  b2ffe4f5
- fix phonopy kwargs · b398c7eb
  Erik Fransson authored May 30, 2024 and Paul Erhart committed May 30, 2024
  
  b398c7eb
May 24, 2024
- Merge branch 'handle-already-set-masses' into 'master' · 9a40043d
  Paul Erhart authored May 24, 2024
  9a40043d
- Use existing masses if such an array already exists · e281fc62
  Eric Lindgren authored May 24, 2024 and Paul Erhart committed May 24, 2024
  
  e281fc62
Apr 05, 2024
- Merge branch 'test-train-split' into 'master' · 96c5343f
  Paul Erhart authored Apr 05, 2024
  96c5343f
- Add bagging and let user choose between bagging and kfold split · bc9b8f71
  Esmée Berger authored Apr 05, 2024 and Paul Erhart committed Apr 05, 2024
  
  bc9b8f71