DATA_DIR = "/data/skloth/results/workshop_data" np.save(f"{DATA_DIR}/msd.npy", result_msd_nojump) print(np.load(f"{DATA_DIR}/msd.npy")) import pandas as pd msd_df = pd.DataFrame({"t": result_msd[0], "msd_water": result_msd[1]}) print(msd_df) msd_df["T"] = 300 msd_df["cation"] = "C4mim" msd_df["anion"] = "DCA" print(msd_df) msd_df.to_hdf(f"{DATA_DIR}/result.h5", key="msd") msd_df = pd.read_hdf(f"{DATA_DIR}/result.h5", key="msd") print(msd_df.info()) md.utils.cleanup_h5(f"{DATA_DIR}/result.h5")