Support minimization in dplr#2584
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wanghan-iapcm merged 11 commits intodeepmodeling:develfrom Jun 5, 2023
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Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## devel #2584 +/- ##
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+ Coverage 76.67% 76.70% +0.02%
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Files 233 233
Lines 24158 24165 +7
Branches 1710 1696 -14
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+ Hits 18524 18536 +12
Misses 4507 4507
+ Partials 1127 1122 -5
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njzjz
requested changes
Jun 3, 2023
…s before applying pbc.
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njzjz
approved these changes
Jun 3, 2023
wanghan-iapcm
approved these changes
Jun 5, 2023
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The corresponding functions (min_pre_force and min_post_force) in fix dplr are added so that the positions and forces of Wannier centroids can be correctly assigned during minimization.