a5ee2e0ea284a9b024721536abb94b7998a9e8ee,qcengine/programs/torchani.py,,run_torchani,#Any#,8

Before Change

        // Build model
        builtin = torchani.neurochem.Builtins()
        model = torch.nn.Sequential(builtin.aev_computer, builtin.models, builtin.energy_shifter)

        // Build species
        unknown_sym = set(ret_data["molecule"]["symbols"]) - {"H", "C", "N", "O"}
        if unknown_sym:

After Change

    species = "".join(ret_data["molecule"]["symbols"])
    unknown_sym = set(species) - {"H", "C", "N", "O"}
    if unknown_sym:
        ret_data["error_message"] = "The "{}" model does not support symbols: {}.".format(
            ret_data["model"]["method"], unknown_sym)
        return ret_data

Instances