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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
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Add new format for OpenMX #585

Closed shigeandtomo closed 7 months ago

shigeandtomo commented 7 months ago

Dear developers,

I added a new format key, openmx to read output files from OpenMX. I wrote the codes with reference to the qe/cp/traj format ones.

Thank you in advance.

codecov[bot] commented 7 months ago

Codecov Report

Attention: 10 lines in your changes are missing coverage. Please review.

Comparison is base (18a0ed5) 82.81% compared to head (88a32d3) 83.13%. Report is 9 commits behind head on devel.

Files Patch % Lines
dpdata/openmx/omx.py 92.75% 10 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #585 +/- ## ========================================== + Coverage 82.81% 83.13% +0.32% ========================================== Files 73 76 +3 Lines 6580 6766 +186 ========================================== + Hits 5449 5625 +176 - Misses 1131 1141 +10 ```

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