Fix bug in reading pwmat/movement #598
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #598 +/- ##
==========================================
+ Coverage 82.81% 83.17% +0.36%
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Files 73 73
Lines 6580 6580
==========================================
+ Hits 5449 5473 +24
+ Misses 1131 1107 -24 ☔ View full report in Codecov by Sentry. |
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PWmat adds
nonperiodic_Positionblock 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 containsnonperiodic_Position, it will cause the number of atoms to double, resulting in a bug.