lmp: support input mapping for single process dpa2 model inference #3576
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #3576 +/- ##
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- Coverage 77.48% 77.48% -0.01%
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Files 432 432
Lines 37182 37216 +34
Branches 1620 1622 +2
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+ Hits 28812 28837 +25
- Misses 7502 7510 +8
- Partials 868 869 +1 ☔ View full report in Codecov by Sentry. |
njzjz
requested changes
Mar 21, 2024
| @@ -469,6 +469,11 @@ def get_nnei(self) -> int: | |||
| """Returns the total number of selected neighboring atoms in the cut-off radius.""" | |||
| return self.atomic_model.get_nnei() | |||
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| @torch.jit.export | |||
| def get_ntypes(self) -> int: | |||
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Not all models are made from the atomic model. This method should be added into the BaseModel.
| @@ -551,7 +557,7 @@ void PairDeepMD::compute(int eflag, int vflag) { | |||
| (numb_models > 1 && (out_freq > 0 && update->ntimestep % out_freq == 0)); | |||
| if (do_ghost) { | |||
| deepmd_compat::InputNlist lmp_list(list->inum, list->ilist, list->numneigh, | |||
| list->firstneigh); | |||
| list->firstneigh, mapping); | |||
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If mapping is only correct for the serial run, we may only pass mapping when the number of ranks is 1 to prevent incorrect results.
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