Commits · 2.2 · materials-modeling / calorine · GitLab

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
Nov 13, 2023
- Merge branch 'add-function-for-reading-run_in-file' into 'master' · f509f9a2
  Paul Erhart authored Nov 13, 2023
  f509f9a2
- Added function for reading run.in files · faf780c6
  Paul Erhart authored Nov 13, 2023
  
  faf780c6
- Merge branch '72-suggestion-simple-tutorial-on-training-a-nep' into 'master' · a68ad1bb
  Eric Lindgren authored Nov 13, 2023
  a68ad1bb
- Added simple tutorial on training a NEP · 2910697e
  Erik Fransson authored Nov 13, 2023 and Eric Lindgren committed Nov 13, 2023
  
  2910697e
Nov 07, 2023
- Merge branch 'pybind11-python3.11' into 'master' · a0f1e338
  Eric Lindgren authored Nov 07, 2023
  a0f1e338
- relax version requirement in pyproject.toml, to allow pybind11 to work with python 3.11 · dbfd6b43
  Eric Lindgren authored Nov 07, 2023
  
  dbfd6b43
Oct 19, 2023
- Merge branch '66-fix-zenodo-badge' into 'master' · 2477bcc5
  Eric Lindgren authored Oct 19, 2023
  2477bcc5
- Added zenodo badge to homepage · 4638298a
  Paul Erhart authored Oct 19, 2023 and Eric Lindgren committed Oct 19, 2023
  
  4638298a
Sep 15, 2023
- Merge branch 'fix-rendering-of-title-in-documentation' into 'master' · 7b8a2fba
  Paul Erhart authored Sep 15, 2023
  7b8a2fba
- Fixed rendering of CsPbBr3 in documentation · 0e9426a4
  Paul Erhart authored Sep 15, 2023
  
  0e9426a4
- Merge branch '46-release-2.0' into 'master' · 76b53e81
  Paul Erhart authored Sep 15, 2023
  View commits for tag 2.0 2.0
  
  76b53e81
- Release 2.0 · e81aeab2
  Paul Erhart authored Sep 15, 2023
  
  e81aeab2
Sep 14, 2023
- Merge branch 'gpumd3.8-polarizability-fix' into 'master' · 88de6e9a
  Paul Erhart authored Sep 14, 2023
  88de6e9a
- Fixed compatibility with GPUMD 3.8 syntax · a9974caa
  Nicklas Österbacka authored Sep 14, 2023 and Paul Erhart committed Sep 14, 2023
  
  a9974caa
- Merge branch 'type-and-species-checks' into 'master' · ad352358
  Paul Erhart authored Sep 14, 2023
  ad352358
- Type and species checks · c483cc35
  Eric Lindgren authored Sep 14, 2023 and Paul Erhart committed Sep 14, 2023
  
  c483cc35