skloth/mdevaluate_examples
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Author SHA1 Message Date
Sebastian Kloth
39a24555e8 Merge remote-tracking branch 'origin/main' 2024-01-27 14:51:52 +01:00
Sebastian Kloth
e0a40bae01 Started example for data management calculations 2024-01-27 14:51:48 +01:00
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examples/data_management.py
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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")