fix(tf): fix DeepEval degradation for virtual types #3464
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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## devel #3464 +/- ##
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Coverage 77.35% 77.35%
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Files 428 428
Lines 37000 37004 +4
Branches 1620 1620
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+ Hits 28622 28626 +4
Misses 7510 7510
Partials 868 868 ☔ View full report in Codecov by Sentry. |
wanghan-iapcm
approved these changes
Mar 15, 2024
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The energy fitting network computes
nlocby summing overnatoms[2:]instead of readingnatoms[0].deepmd-kit/deepmd/tf/fit/ener.py
Lines 717 to 720 in 8dab33b
This causes an issue for the virtual types after refactoring
DeepEval. Before,natoms_vecis[nloc, nall, nloc, ...]for mixed types. After refactoring, we use the samenatoms_vecfor mixed_types and the normal case, so the virtual type support is broken.This was not detected by the test, as the test model for the virtual types was added 12 months ago, but the energy fitting was changed 10 months ago.