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fix(pt): correct parameter order in DeepTensorPT simple compute method
Co-authored-by: njzjz <9496702+njzjz@users.noreply.github.com>
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Lines changed: 5 additions & 1 deletion

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source/api_cc/src/DeepTensorPT.cc

Lines changed: 5 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -244,7 +244,11 @@ void DeepTensorPT::compute(std::vector<VALUETYPE>& global_tensor,
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inputs.push_back(coord_tensor);
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inputs.push_back(atype_tensor);
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inputs.push_back(box_tensor);
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inputs.push_back(request_deriv); // do_atomic_virial
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// Add None for fparam and aparam (not used by tensor models)
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inputs.push_back(torch::jit::IValue()); // fparam = None
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inputs.push_back(torch::jit::IValue()); // aparam = None
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inputs.push_back(request_deriv); // do_atomic_virial
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// Forward pass through model
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c10::Dict<c10::IValue, c10::IValue> outputs =

tests/infer/deepdipole_pt.pth

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