Commits · 2.3 · materials-modeling / calorine · GitLab

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
Jan 05, 2024
- Merge branch 'fix-zbl-bug' into 'master' · 2e6ff5c4
  Paul Erhart authored Jan 05, 2024
  2e6ff5c4
- Read ZBL parameters as float · f6a2f27a
  Paul Erhart authored Jan 05, 2024
  
  f6a2f27a
Dec 27, 2023
- Merge branch '82-release-2.1' into 'master' · d46d22c2
  Paul Erhart authored Dec 27, 2023
  View commits for tag 2.1 2.1
  
  d46d22c2
- Release 2.1 · b879bd58
  Paul Erhart authored Dec 27, 2023
  
  b879bd58
Dec 25, 2023
- Merge branch 'add-function-for-parsing-mcmd-output' into 'master' · 2ff35cb5
  Paul Erhart authored Dec 25, 2023
  2ff35cb5
- Add function for parsing Monte Carlo output · eac0295b
  Paul Erhart authored Dec 25, 2023
  
  eac0295b
- Merge branch 'update-dockerfile' into 'master' · 6c75a281
  Paul Erhart authored Dec 25, 2023
  6c75a281
- Update Dockerfile · 6f5424d7
  Paul Erhart authored Dec 25, 2023
  
  6f5424d7