fix: sort aparam in the Python API #2666
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Signed-off-by: Jinzhe Zeng <[email protected]> (cherry picked from commit a2aa14e)
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## devel #2666 +/- ##
==========================================
- Coverage 78.35% 78.33% -0.02%
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Files 235 235
Lines 24473 24477 +4
Branches 1469 1469
==========================================
- Hits 19175 19174 -1
- Misses 4906 4913 +7
+ Partials 392 390 -2
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wanghan-iapcm
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Jul 11, 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 <[email protected]> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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