deepmodeling / dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
191 stars 128 forks source link

fix cp2k 2023 output #533

Closed link89 closed 10 months ago

link89 commented 10 months ago

fix https://github.com/deepmodeling/dpdata/issues/508, https://github.com/deepmodeling/dpdata/issues/507

link89 commented 10 months ago

Fix conflict and refactor the implementation on devel branch

codecov[bot] commented 10 months ago

Codecov Report

Patch coverage: 100.00% and project coverage change: +0.01% :tada:

Comparison is base (6ed3c44) 82.96% compared to head (3b3d720) 82.97%.

:exclamation: Current head 3b3d720 differs from pull request most recent head ed22ca6. Consider uploading reports for the commit ed22ca6 to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #533 +/- ## ========================================== + Coverage 82.96% 82.97% +0.01% ========================================== Files 73 73 Lines 6497 6491 -6 ========================================== - Hits 5390 5386 -4 + Misses 1107 1105 -2 ``` | [Files Changed](https://app.codecov.io/gh/deepmodeling/dpdata/pull/533?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=deepmodeling) | Coverage Δ | | |---|---|---| | [dpdata/cp2k/output.py](https://app.codecov.io/gh/deepmodeling/dpdata/pull/533?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=deepmodeling#diff-ZHBkYXRhL2NwMmsvb3V0cHV0LnB5) | `97.84% <100.00%> (+0.56%)` | :arrow_up: |

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