e91d168e67844b663d1d027979838672000012ba,qcengine/programs/entos.py,EntosHarness,build_input,#EntosHarness#Any#Any#Any#,110

Before Change

        _energy_commands = {"dft", "xtb"}
        _dft_functionals = {"LDA", "B3LYP", "PBE"}

        _dft_keywords = {"df"}
        _xtb_keywords = {}
        _keyword_map = {
            "dft": _dft_keywords,
            "xtb": _xtb_keywords

After Change

                    "xc": input_model.model.method.upper(),
                    "ao": input_model.model.basis,
                    "charge": input_model.molecule.molecular_charge,
                    "spin": float(input_model.molecule.molecular_multiplicity - 1),
                },
                "xtb": {}
            }

Instances