dc6a6bcf9b38013bc685925ec142f57c8206f44b,chemml/datasets/base.py,,load_xyz_polarizability,#,90

Before Change

                       path_root=DATA_PATH,
                       reader="manual",
                       skip_lines=[2, 0])
    coordinates = reader.read()
    df = pd.read_csv(os.path.join(DATA_PATH,"pol.csv"))
    return coordinates, df

After Change

    //                    reader="manual",
    //                    skip_lines=[2, 0])
    // molecules = reader.read()
    molecules = []
    for i in range(1,51):
        molecule = Molecule(os.path.join(DATA_PATH,"%i_opt.xyz"%i), "xyz")
        molecules.append(molecule)

    df = pd.read_csv(os.path.join(DATA_PATH,"pol.csv"))
    return molecules, df

Instances