Feat: add polarizability fitting net #3296
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#3289 will be merged before this PR. |
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Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## devel #3296 +/- ##
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+ Coverage 75.05% 75.11% +0.05%
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Files 396 398 +2
Lines 33895 34010 +115
Branches 1604 1604
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+ Hits 25441 25545 +104
- Misses 7593 7604 +11
Partials 861 861 ☔ View full report in Codecov by Sentry. |
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This PR is to provide pytorch implementation and backend-independent numpy implementation of the polarizability fitting net. Note: - The shift_diag requires statistics, not implemented in this PR. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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This PR is to provide pytorch implementation and backend-independent numpy implementation of the polarizability fitting net.
Note: