fix_dplr: make pppm_dplr optional#2581
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wanghan-iapcm merged 23 commits intodeepmodeling:develfrom Jun 5, 2023
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Codecov ReportPatch coverage:
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## devel #2581 +/- ##
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- Coverage 76.67% 76.66% -0.02%
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Files 233 233
Lines 24158 24174 +16
Branches 1710 1697 -13
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+ Hits 18524 18533 +9
- Misses 4507 4518 +11
+ Partials 1127 1123 -4
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wanghan-iapcm
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Jun 5, 2023
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There are some cases that users may only need to compute the external electric field force on the Wannier centroids and not need the electrostatic forces between atoms and WCs. This PR makes pppm_dplr optional and supports the users to only calculate field forces in fix dplr.