469a596b57153e56073d68b2ddd8afcc1952dde3,qcengine/programs/torchani.py,TorchANIExecutor,compute,#TorchANIExecutor#Any#Any#,68

Before Change

            ret_data["return_result"] = np.asarray(
                derivative * ureg.conversion_factor("angstrom", "bohr")).ravel().tolist()
        else:
            ret_data["error"] = ComputeError(
                error_type="input_error",
                error_message="run_torchani did not understand driver method "{}".".format(input_data.driver))
            return FailedOperation(input_data=input_data.dict(), **ret_data)

        ret_data["provenance"] = Provenance(
            creator="torchani", version="unknown", routine="torchani.builtin.aev_computer")

After Change

        // Build species
        species = "".join(input_data.molecule.symbols)
        unknown_sym = set(species) - {"H", "C", "N", "O"}
        if unknown_sym:
            raise InputError(f"TorchANI model "{input_data.model.method}" does not symbols: {unknown_sym}.")

        species = model.species_to_tensor(species).to(device).unsqueeze(0)

        // Build coord array
        geom_array = input_data.molecule.geometry.reshape(1, -1, 3) * ureg.conversion_factor("bohr", "angstrom")

Instances