keep atom types when using DP models #471
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Before this PR, when using DP models to predict energies and forces, the atom types were changed according to the type map in the model. This is not an expected behavior.
Codecov ReportPatch coverage has no change and project coverage change:
Additional details and impacted files@@ Coverage Diff @@
## devel #471 +/- ##
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- Coverage 82.72% 82.61% -0.12%
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Files 70 70
Lines 6322 6315 -7
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- Hits 5230 5217 -13
- Misses 1092 1098 +6
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wanghan-iapcm
approved these changes
May 19, 2023
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Before this PR, when using DP models to predict energies and forces, the atom types were changed in the returned system according to the type map in the model. This is not an expected behavior. The changed atom types should only be used for internal inference.