fix nopbc in finetune, DeepTensor test, and DipoleChargeModifier#2461
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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## devel #2461 +/- ##
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- Coverage 74.40% 74.35% -0.06%
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Files 227 227
Lines 23394 23401 +7
Branches 1673 1673
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- Hits 17407 17400 -7
- Misses 4891 4905 +14
Partials 1096 1096
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wanghan-iapcm
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Apr 19, 2023
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Actually the dplr data modifier does not work with open system (nopbc), because we use the Ewald algorithm, which assumes PBC, to compute the Coulomb interaction.
We shall through an error rather than taking box to None
iProzd
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Apr 19, 2023
wanghan-iapcm
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Apr 20, 2023
hztttt
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Apr 21, 2023
…pmodeling#2461) Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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