Hybrid descriptor#3365
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wanghan-iapcm merged 15 commits intodeepmodeling:develfrom Mar 1, 2024
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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #3365 +/- ##
==========================================
+ Coverage 75.91% 76.06% +0.15%
==========================================
Files 420 421 +1
Lines 35165 35514 +349
Branches 1610 1618 +8
==========================================
+ Hits 26694 27013 +319
- Misses 7603 7633 +30
Partials 868 868 ☔ View full report in Codecov by Sentry. |
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
anyangml
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Feb 29, 2024
anyangml
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Feb 29, 2024
wanghan-iapcm
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Feb 29, 2024
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
| self.descrpt_list[ii].get_ntypes() == self.descrpt_list[0].get_ntypes() | ||
| ), f"number of atom types in {ii}th descrptor {self.descrpt_list[0].__class__.__name__} does not match others" | ||
| # if hybrid sel is larger than sub sel, the nlist needs to be cut for each type | ||
| hybrid_sel = self.get_sel() |
Check warning
Code scanning / CodeQL
Variable defined multiple times
| ) | ||
| dd0 = DescrptHybrid(list=[ddsub0, ddsub1]) | ||
| dd1 = DescrptHybrid.deserialize(dd0.serialize()) | ||
| dd0 = torch.jit.script(dd0) |
Check notice
Code scanning / CodeQL
Unused local variable
| dd0 = DescrptHybrid(list=[ddsub0, ddsub1]) | ||
| dd1 = DescrptHybrid.deserialize(dd0.serialize()) | ||
| dd0 = torch.jit.script(dd0) | ||
| dd1 = torch.jit.script(dd1) |
Check notice
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Unused local variable
wanghan-iapcm
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The mixed_types and get_sel methods of the linear combination atomic model may be want to aligned with the behavior of the hybrid descriptor. @anyangml
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