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last run
1 day ago
[pre-commit.ci] auto fixes from pre-commit.com hooks
for more information, see https://pre-commit.ci
1 day ago
1b093d1
pxlxingliang:stru
0%
last run
2 days ago
[pre-commit.ci] pre-commit autoupdate
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.9.4 → v0.9.6](https://github.com/astral-sh/ruff-pre-commit/compare/v0.9.4...v0.9.6)
2 days ago
8f59fd4
pre-commit-ci-update-config
0%
last run
19 days ago
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 -->
22 days ago
5b7af6f
njzjz:master-0.2.22
0%
last run
22 days ago
docs: bump minimal dpdata version to 3.8 in README (#785)
<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit
- **Documentation**
- Updated Python version compatibility from 3.7 to 3.8 and above in
README
<!-- end of auto-generated comment: release notes by coderabbit.ai -->
22 days ago
8ef2646
njzjz:devel-0.2.22
-3%