96b8a3ff6eebb2c6c230df4fddd3adb003568b69,qcengine/programs/qchem.py,QChemHarness,build_input,#QChemHarness#Any#Any#Any#,125

Before Change

$end
            )
        input_file.append("$molecule")
        input_file.append(input_model.molecule.to_string("psi4"))
        input_file.append("$end")

After Change

            input_file.append(f"{k:20s}  {v}")
        input_file.append("$end\n")

        ret = {
            "infiles": {
                "dispatch.in": "\n".join(input_file)
            },
            "commands": [which("qchem"), "-nt", str(config.ncores), "dispatch.in", "dispatch.out"],
            "scratch_directory": config.scratch_directory,
        }

        return ret

    def parse_output(self, outfiles: Dict[str, str], input_model: "ResultInput") -> "Result":

Instances