Commits · dev · Bonan Zhu / aiida-castep

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Nov 18, 2022
- Update README.md · 523a5b46
  Bonan Zhu authored Nov 18, 2022
  
  523a5b46
Nov 07, 2022
- Update additional.rst · f4185905
  Bonan Zhu authored Nov 07, 2022
  f4185905
Nov 03, 2022
- Fix for empty lines (#25) · 50d55c40
  Alp Eren Samli authored Nov 03, 2022
  50d55c40
Nov 02, 2022
- Fix for false maths library error (#24 ) · 9b9faa61
  Alp Eren Samli authored Nov 02, 2022
  9b9faa61
Sep 21, 2022
- Fix · 811e72e4
  Bonan Zhu authored Sep 21, 2022
  
  811e72e4
- Fix export_calculation · b8f03097
  Bonan Zhu authored Sep 21, 2022
  
  b8f03097
Aug 29, 2022
- Update pre-commit · b2d6e8c9
  Bonan Zhu authored Aug 29, 2022
  b2d6e8c9
- Updated pre-commit system and format with black · d9e0b52f
  Bonan Zhu authored Aug 29, 2022
  d9e0b52f
- Improved command line interface · 8f93a81e
  Bonan Zhu authored Aug 29, 2022
  8f93a81e
Aug 19, 2022
- Processing Mulliken data fix (#23 ) · 4a04ddf1
  Alp Eren Samli authored Aug 19, 2022
  4a04ddf1
Jun 16, 2022
- Added spin parsing to raw_parser (#20 ) · ea36658d
  Alp Eren Samli authored Jun 16, 2022
  ea36658d
May 26, 2022
- Documentation update · bc934f2c
  Bonan Zhu authored May 27, 2022
  
  bc934f2c
- Ensure that the plugin is installed in dev mode · 19e3deaa
  Bonan Zhu authored May 27, 2022
  
  19e3deaa
- Bump version to 2.0.1 · 16f012ec
  Bonan Zhu authored May 27, 2022
  
  16f012ec
- Fix a critial bug involving setting up input structures · 46183ca5
  Bonan Zhu authored May 26, 2022
  46183ca5
- Update · 28e2561c
  Bonan Zhu authored May 26, 2022
  
  28e2561c
- Update · 3b71b1fe
  Bonan Zhu authored May 26, 2022
  
  3b71b1fe
- Update .readthedocs.yml · 00a998de
  Bonan Zhu authored May 26, 2022
  
  00a998de
- Add AiiDA v2 compatibility (#21 ) · efcf5d18
  Bonan Zhu authored May 26, 2022
  efcf5d18
Mar 25, 2022
- Bump version to 1.3.0 · 87eafc85
  Bonan Zhu authored Mar 25, 2022
  
  87eafc85
Mar 12, 2022
- Merge branch 'dev' of github.com:zhubonan/aiida-castep into dev · c9cf93ef
  Bonan Zhu authored Mar 12, 2022
  
  View commits for tag 1.3.0a2 1.3.0a2
  
  c9cf93ef
- Fix a bug when handling errror of not having enough bands · 5783d116
  Bonan Zhu authored Mar 12, 2022
  5783d116
Jan 25, 2022
- Merge pull request #14 from ml-evs/ml-evs/fixes · b0e8f82f
  Bonan Zhu authored Jan 25, 2022
  View commits for tag 1.3.0a1 1.3.0a1
  
  b0e8f82f
- Fix a bug where weightless kpoints cannot be passed (#16 ) · 5bc0d727
  Bonan Zhu authored Jan 25, 2022
  5bc0d727
Jan 13, 2022
- Fix restart handling in bands · b90705c2
  Bonan Zhu authored Jan 13, 2022
  b90705c2
- Improve bands workchain and bug fix · d33edc75
  Bonan Zhu authored Jan 13, 2022
  d33edc75
Nov 10, 2021
- Correct for the param update code · e92d75bc
  Bonan Zhu authored Nov 10, 2021
  
  e92d75bc
- Enable update of nextra bands · 4a0085ed
  Bonan Zhu authored Nov 10, 2021
  
  4a0085ed
Nov 06, 2021
- Use latest aiida-core in the test · c35f7d7f
  Bonan Zhu authored Nov 06, 2021
  
  c35f7d7f
- Limit test.pypi upload · b035bd95
  Bonan Zhu authored Nov 06, 2021
  
  b035bd95
- Move mock_castep command test into db test collection · baab8149
  Bonan Zhu authored Nov 06, 2021
  baab8149
- Readme update · 80b01e8a
  Bonan Zhu authored Nov 06, 2021
  
  80b01e8a
- Include mock registry path · 07d33080
  Bonan Zhu authored Nov 06, 2021
  
  07d33080
- Try fix mock for github actions · 86af6b69
  Bonan Zhu authored Nov 06, 2021
  
  86af6b69
- Include links to the notebook in the first-calc guide · 83b7f716
  Bonan Zhu authored Nov 06, 2021
  
  83b7f716
- Adds workflow example notebook · c6fd5698
  Bonan Zhu authored Nov 06, 2021
  
  c6fd5698
- Add missing cmdline module · 96b3901f
  Bonan Zhu authored Nov 06, 2021
  
  96b3901f
Nov 05, 2021
- Update the example notebook · 22937546
  Bonan Zhu authored Nov 05, 2021
  
  22937546
- Add test for the mock commandline · 91ff862e
  Bonan Zhu authored Nov 05, 2021
  91ff862e
- Move the tests folder outside the pacakge · 6ac4c6c2
  Bonan Zhu authored Nov 05, 2021
  
  6ac4c6c2