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deepmodeling / dpdata

A Python package for manipulating atomistic data of software in computational science
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
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Fix bug in reading pwmat/movement #598

Closed lhycms closed 8 months ago

lhycms commented 8 months ago

PWmat adds nonperiodic_Position block to MOVEMENT file, used to output the atomic positions without non periodic boundary conditions. Due to the fact that dpdata previously locates the number of atoms based on the keyword Position, when MOVEMENT contains nonperiodic_Position, it will cause the number of atoms to double, resulting in a bug.

codecov[bot] commented 8 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Comparison is base (18a0ed5) 82.81% compared to head (623043d) 83.17%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #598 +/- ## ========================================== + Coverage 82.81% 83.17% +0.36% ========================================== Files 73 73 Lines 6580 6580 ========================================== + Hits 5449 5473 +24 + Misses 1131 1107 -24 ```

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