Commits · 2.3.1 · materials-modeling / calorine · GitLab

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
Mar 08, 2024
- Merge branch 'joss-badge-and-citation' into 'master' · d8c0bb59
  Paul Erhart authored Mar 08, 2024
  d8c0bb59
- Joss badge and citation · 2ca515e4
  Eric Lindgren authored Mar 08, 2024 and Paul Erhart committed Mar 08, 2024
  
  2ca515e4
Feb 28, 2024
- Merge branch 'release-2.2.1' into 'master' · a34a7685
  Paul Erhart authored Feb 28, 2024
  View commits for tag 2.2.1 2.2.1
  
  a34a7685
- Bumped version · 5e2c000d
  Paul Erhart authored Feb 28, 2024
  
  5e2c000d
- Merge branch 'fix-setup-py' into 'master' · a94c5286
  Paul Erhart authored Feb 28, 2024
  a94c5286
- Explicitly added C++ source files to distribution · e8b4ce59
  Paul Erhart authored Feb 28, 2024
  
  e8b4ce59
Feb 21, 2024
- Merge branch 'release-2.2' into 'master' · a737ca7a
  Paul Erhart authored Feb 21, 2024
  View commits for tag 2.2 2.2
  
  a737ca7a
- Release 2.2 · 196aa6cb
  Paul Erhart authored Feb 21, 2024
  
  196aa6cb
- Merge branch '86-parsing-of-tensors' into 'master' · d61fe106
  Paul Erhart authored Feb 21, 2024
  d61fe106
- Fixed parsing of tensors · 0dcb4764
  Paul Erhart authored Feb 21, 2024
  
  0dcb4764
- Merge branch '96-dataframe-columns-should-be-cast-to-numeric' into 'master' · e18b2390
  Paul Erhart authored Feb 21, 2024
  e18b2390
- Merge branch 'fix-parsing-of-ensemble-keyword' into 'master' · ad26f866
  Eric Lindgren authored Feb 21, 2024
  ad26f866
- cast flattened data to float64 in read_data · 9cd2c4b8
  Eric Lindgren authored Feb 21, 2024
  
  9cd2c4b8
Feb 20, 2024
- Removed assumption that ensemble kwd has only numeric parameters · 846cdf78
  Paul Erhart authored Feb 20, 2024
  
  846cdf78
- Merge branch 'some-more-tutorial-fixes' into 'master' · 22a7fe43
  Paul Erhart authored Feb 20, 2024
  22a7fe43
- Some more tutorial fixes · e6110899
  Eric Lindgren authored Feb 20, 2024 and Paul Erhart committed Feb 20, 2024
  
  e6110899
Feb 15, 2024
- Merge branch '85-allow-reading-structures-without-test' into 'master' · f5358d31
  Paul Erhart authored Feb 15, 2024
  f5358d31
- return empty list if train.xyz or test.xyz is missing · 2ab5d087
  Eric Lindgren authored Feb 15, 2024 and Paul Erhart committed Feb 15, 2024
  
  2ab5d087
Feb 07, 2024
- Merge branch 'update-tutorial-notebooks' into 'master' · e9734086
  Eric Lindgren authored Feb 07, 2024
  e9734086
- Update tutorial notebooks · 5df2fe04
  Eric Lindgren authored Feb 07, 2024
  
  5df2fe04
Jan 09, 2024
- Merge branch '84-nep4-polarizability-models' into 'master' · 038be362
  Eric Lindgren authored Jan 09, 2024
  038be362
- Resolve "Parsing of NEP3 polarizability models fails" · 0d78c11c
  Eric Lindgren authored Jan 09, 2024
  
  0d78c11c