This issue was found by a Codex global scan of the repository at commit 19f9265.
The DPRc MACE and NequIP example inputs use this model type_map order:
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"type_map": [ |
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"C", |
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"P", |
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"O", |
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"H", |
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"OW", |
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"HW" |
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], |
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"type_map": [ |
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"C", |
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"P", |
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"O", |
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"H", |
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"OW", |
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"HW" |
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], |
But the bundled data metadata uses a different order:
Input order: C, P, O, H, OW, HW
Data order: C, H, HW, O, OW, P
If DeePMD does not remap exactly as intended for this example, the same integer types in type.raw will be interpreted as different elements during training. Even if remapping is supported, the example currently looks inconsistent to users copying it as a template.
Suggested fix: align the example input type_map order with type_map.raw, or add a short comment/documentation note explaining the intended remapping behavior.
This issue was found by a Codex global scan of the repository at commit 19f9265.
The DPRc MACE and NequIP example inputs use this model
type_maporder:deepmd-gnn/examples/dprc/mace/input.json
Lines 6 to 13 in 19f9265
deepmd-gnn/examples/dprc/nequip/input.json
Lines 5 to 12 in 19f9265
But the bundled data metadata uses a different order:
deepmd-gnn/examples/dprc/data/type_map.raw
Lines 1 to 6 in 19f9265
Input order:
C, P, O, H, OW, HWData order:
C, H, HW, O, OW, PIf DeePMD does not remap exactly as intended for this example, the same integer types in
type.rawwill be interpreted as different elements during training. Even if remapping is supported, the example currently looks inconsistent to users copying it as a template.Suggested fix: align the example input
type_maporder withtype_map.raw, or add a short comment/documentation note explaining the intended remapping behavior.