plotting saptdft

Awallace3 · May 22, 2024 · 1d7cc10 · 1d7cc10
1 parent 09845d3
commit 1d7cc10
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Showing 2 changed files with 263 additions and 175 deletions.
diff --git a/plot_saptdft.py b/plot_saptdft.py
@@ -21,22 +21,24 @@ def main():
     # return
     # df_name = "./dfs/los_adz_candidacy_s0atz.pkl"
     df_name = "./dfs/los_saptdft_adz_3.pkl"
-    df_name = "./dfs/los_adz_candidacy_s0atz.pkl"
+    # df_name = "./dfs/los_adz_candidacy_s0atz.pkl"
     df = pd.read_pickle(df_name)
     print(df.columns.values)
+    # return
     df = check_c6s(df)
-    df_name = "./dfs/los_adz_candidacy_s0atz.pkl"
+    # df_name = "./dfs/los_adz_candidacy_s0atz.pkl"
     # df.to_pickle(df_name)
     # print('null c6s:', df['C6s'].isnull().count())
     assert df['C6s'].notnull().all()
 
-    df_name = "./dfs/los_adz_candidacy_s0atz.pkl"
+    # df_name = "./dfs/los_adz_candidacy_s0atz.pkl"
     # df = check_c6s(df)
     # df.to_pickle(df_name)
     print(f"{df_name = }")
     # df = src.misc.make_geometry_bohr_column_df(df)
-    df.to_pickle(df_name)
-    df.dropna(subset=['SAPT_DFT_pbe0_adz', 'SAPT_DFT_pbe0_atz', "C6s"], inplace=True)
+    # df.to_pickle(df_name)
+    # df.dropna(subset=['SAPT_DFT_pbe0_adz', 'SAPT_DFT_pbe0_atz', "C6s"], inplace=True)
+
     # return
 
     src.plotting.plotting_setup_dft_ddft(