ProdEnvMatAMixOp: move filter_ftype out of nsamples loop #2604
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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## devel #2604 +/- ##
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- Coverage 76.66% 76.64% -0.02%
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Files 233 233
Lines 24177 24154 -23
Branches 1711 1698 -13
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- Hits 18536 18514 -22
+ Misses 4518 4516 -2
- Partials 1123 1124 +1
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iProzd
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Jun 25, 2023
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Jul 20, 2023
Add an experimental model called pairwise DPRc, which is fragment-based and integrated with QM/MM. Compression inference and training are supported. Unit tests and documentation have been added. Some features or bugfix to implement this PR have been merged in #2549, #2600, #2601, #2604, #2631, #2635, #2665, #2666, #2667, and #2679. This PR makes some changes to `model.build_descrpt` additionally: - fix errors when the suffix is not empty - fix errors when `fparam` or `aparam` are given - support model-customized `input_map` --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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This PR moves filter_ftype out of the frame loop, so it can be parallelized in the frame index.
(it's the easiest part to refactor in the ProdEnvMatAMixOp; other codes are too complex to refactor)