Comparing
njzjz:master-0.2.22
(5b7af6f
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(8ef2646
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test_import
benchmark/test_import.py::test_import0%
274.6 µs
273.4 µs
test_cli
benchmark/test_import.py::test_cli0%
240.6 µs
240.5 µs
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devel
8ef2646
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merge devel to master to release v0.2.22 (#786)
<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit
I'll craft concise release notes focusing on the key user-facing changes
across the dpdata library:
## Release Notes
- **Python Version Support**
- Minimum Python version updated from 3.7 to 3.8
- Removed support for Python 3.7
- **New Features**
- Added support for spin data handling in multiple formats (LAMMPS,
DeePMD, ABACUS)
- Enhanced selective dynamics support in VASP POSCAR files
- Improved handling of magnetic moments and forces in various
computational chemistry formats
- **Documentation**
- Updated documentation theme from `sphinx_rtd_theme` to
`sphinx-book-theme`
- Refined installation and compatibility documentation
- **Bug Fixes**
- Improved error handling for force and spin data processing
- Fixed data type conversions and registrations across different file
formats
- **Performance**
- Optimized data type handling and conversions
- Enhanced caching mechanisms for error calculations
<!-- end of auto-generated comment: release notes by coderabbit.ai -->
5b7af6f
22 days ago
by njzjz