deepmodeling/dpdata - CodSpeed

dpdata

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[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.12.5 → v0.12.7](https://github.com/astral-sh/ruff-pre-commit/compare/v0.12.5...v0.12.7)

pre-commit-ci-update-config

9 days ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.12.5 → v0.12.7](https://github.com/astral-sh/ruff-pre-commit/compare/v0.12.5...v0.12.7)

pre-commit-ci-update-config

9 days ago

wanghan-iapcm:feat-qe-traj-vir

9 days ago

virtual dim instead of for loop

wanghan-iapcm:feat-qe-traj-vir

9 days ago

add missing test files

wanghan-iapcm:feat-qe-traj-vir

10 days ago

support virial in qe/traj

wanghan-iapcm:feat-qe-traj-vir

10 days ago

merge devel to master and release 0.2.25 (#857)  ## Summary by CodeRabbit * **New Features** * Improved handling and validation of custom data types, including enhanced equality checks and string representations. * Added robust enforcement of the right-hand rule for lattice vectors and coordinates, and introduced cell rotation to lower-triangular form for LAMMPS output. * Enhanced VASP OUTCAR and XML parsing to better extract atom names, types, and handle the NWRITE parameter. * Broadened support for loading virial data from ASE Atoms objects. * **Bug Fixes** * Corrected per-atom property indexing when writing ABACUS STRU files. * **Chores** * Updated dependencies and workflow configurations for improved compatibility and reproducibility. * Added comprehensive test cases for new features, edge cases, and custom data type handling. * Included new VASP test data files for improved test coverage.

master

10 days ago

merge devel to master and release 0.2.25 (#857)  ## Summary by CodeRabbit * **New Features** * Improved handling and validation of custom data types, including enhanced equality checks and string representations. * Added robust enforcement of the right-hand rule for lattice vectors and coordinates, and introduced cell rotation to lower-triangular form for LAMMPS output. * Enhanced VASP OUTCAR and XML parsing to better extract atom names, types, and handle the NWRITE parameter. * Broadened support for loading virial data from ASE Atoms objects. * **Bug Fixes** * Corrected per-atom property indexing when writing ABACUS STRU files. * **Chores** * Updated dependencies and workflow configurations for improved compatibility and reproducibility. * Added comprehensive test cases for new features, edge cases, and custom data type handling. * Included new VASP test data files for improved test coverage.

master

10 days ago

Active Branches

add support for spin, DeltaSpin and LAMMPS SPIN

last run

11 months ago

0%

fix "ValueError: could not convert string to float: 'ATOMIC_POSITIONS'"

last run

11 months ago

0%

quipGapXYZ: add unit convert and tag synonym matching

last run

1 year ago

0%

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