87f7be63c046e44fd896516b8869a086686f2e32,qcengine/programs/entos.py,EntosExecutor,build_input,#EntosExecutor#Any#Any#Any#,82

Before Change

        // Write the geom
        input_file.append("geometry={")
        for sym, geom in zip(input_model.molecule.symbols, input_model.molecule.geometry):
            s = "{:<4s} {:>{width}.{prec}f} {:>{width}.{prec}f} {:>{width}.{prec}f}".format(
                sym, *geom, width=14, prec=10)
            input_file.append(s)
        input_file.append("}")

        // Write gradient call if asked for
        if input_model.driver == "gradient":

After Change

        input_file.append("xc = "{}"".format(input_model.model.method))
        input_file.append("ao = "{}"".format(input_model.model.basis))
        // 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(")")

Instances