9b32cd78c8aee2500be442f4327095736ac4718c,qcengine/programs/entos.py,EntosExecutor,build_input,#EntosExecutor#Any#Any#Any#,82

Before Change

        // TODO Add df_basis as part of input
        input_file.append("df_basis = "{}"".format(input_model.model.basis))

        if input_model.driver == "gradient":
            input_file.append(")")

        input_file = "\n".join(input_file)

        return {
            "commands": ["entos", "dispatch.in", "-n", str(config.ncores)],

After Change

                            "dft": {
                              "xc": input_model.model.method,
                              "ao": input_model.model.basis,
                              "df_basis": input_model.keywords["df_basis"].upper(),
                              "charge": input_model.molecule.molecular_charge
                               }
                             }

Instances