From e0a40bae013a4904e5d35524b639511f90a5ba93 Mon Sep 17 00:00:00 2001
From: Sebastian Kloth <sebastian.kloth@pkm.tu-darmstadt.de>
Date: Sat, 27 Jan 2024 14:51:19 +0100
Subject: [PATCH] Started example for data management calculations

---
 examples/data_management.py | 15 +++++++++++++++
 1 file changed, 15 insertions(+)
 create mode 100644 examples/data_management.py

diff --git a/examples/data_management.py b/examples/data_management.py
new file mode 100644
index 0000000..769db88
--- /dev/null
+++ 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")
\ No newline at end of file