Bugfix for pimd: sorting model_devi files #1470
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## devel #1470 +/- ##
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Coverage 49.51% 49.51%
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Files 83 83
Lines 14820 14820
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Hits 7338 7338
Misses 7482 7482 ☔ View full report in Codecov by Sentry. |
njzjz
reviewed
Feb 29, 2024
njzjz
reviewed
Feb 29, 2024
Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Signed-off-by: Yifan Li李一帆 <yifanl0716@gmail.com>
njzjz
approved these changes
Feb 29, 2024
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The previous regular expression did not sort the multiple model_devi.out files in pimd correctly. As a result, the correspondence between the model_devi files and the trajectory files was wrong. Since the wrong configurations were picked, the model_devi accuracy cannot be improved to a very high level when pimd is used. This PR fixes the bug.