Merge remote-tracking branch 'origin/main'

Started example for data management calculations
2024-01-27 14:51:52 +01:00 · 2024-01-27 14:51:48 +01:00
1 changed files with 15 additions and 0 deletions
--- a/examples/data_management.py
+++ b/examples/data_management.py
@ -0,0 +1,15 @@
+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")
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