[pre-commit.ci] auto fixes from pre-commit.com hooks

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mosdef-hub · Oct 3, 2023 · a100af2 · a100af2
1 parent d516785
commit a100af2
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Showing 2 changed files with 63 additions and 23 deletions.
diff --git a/reproducibility_project/src/analysis/Comparison_Figures/generate_comparison_plots.py b/reproducibility_project/src/analysis/Comparison_Figures/generate_comparison_plots.py
@@ -1061,9 +1061,9 @@ def print_errors_for_text(df):
     plot_rr_mosdef_mosdef_avg(densityDF.copy())
 
     print_errors_for_text(densityDF.copy())
-    
+
     ## Print out relative errors for max and min
-    
+
     import copy
 
     mosdefDF = pd.read_csv("csvs/job_density_data.csv", index_col=0)
@@ -1082,19 +1082,23 @@ def print_errors_for_text(df):
     df = copy.deepcopy(densityDF)
     df = _mask_df(df)
     init_rows = df.shape[0]
-    df = df[df["density"].notna()] # drop bad rows
+    df = df[df["density"].notna()]  # drop bad rows
     print(f"Removed {init_rows-df.shape[0]} rows")
     mosdf = copy.copy(df.loc[df["associated_work"] == "MoSDeF"])
-    
+
     groupREList = ["molecule", "temperature", "forcefield"]
-    mosdf["Relative_Error"] = mosdf.groupby(groupREList)['density'].transform(calculate_relative_error)
+    mosdf["Relative_Error"] = mosdf.groupby(groupREList)["density"].transform(
+        calculate_relative_error
+    )
     maxval = mosdf["Relative_Error"].max()
     medval = mosdf["Relative_Error"].median()
     print("MoSDeF max and median values: ", maxval, medval)
-    
+
     RRdf = copy.copy(df.loc[df["associated_work"] == "RR"])
     groupREList = ["molecule", "temperature", "forcefield", "pressure"]
-    RRdf["Relative_Error"] = RRDF.groupby(groupREList)['density'].transform(calculate_relative_error)
+    RRdf["Relative_Error"] = RRDF.groupby(groupREList)["density"].transform(
+        calculate_relative_error
+    )
     maxval = RRdf["Relative_Error"].max()
     medval = RRdf["Relative_Error"].median()
     print("Round robin max and median values: ", maxval, medval)
diff --git a/reproducibility_project/src/analysis/Comparison_Figures/generate_densities.py b/reproducibility_project/src/analysis/Comparison_Figures/generate_densities.py
@@ -139,26 +139,62 @@ def _generate_csv_from_PDF(molecule):
         headerInt = int(4 * np.floor(i / 4))
         header = newDF.iloc[headerInt]["Program(Group)"]
         newDF.iloc[i]["Program(Group)"] = header
-
-    manAddDict = { #manually add missing densities
-        (5, 98.0):"648.53", (41, 98.0):"663.17", (70, 98.0):"673.97", (70, 173.0):"606.08"
+
+    manAddDict = {  # manually add missing densities
+        (5, 98.0): "648.53",
+        (41, 98.0): "663.17",
+        (70, 98.0): "673.97",
+        (70, 173.0): "606.08",
     }
-    if molecule in [
-        "OPLS Ethane at 5 MPa", "OPLS Ethane at 41 MPa"
-    ]:
+    if molecule in ["OPLS Ethane at 5 MPa", "OPLS Ethane at 41 MPa"]:
         press = int(molecule.split(" ")[-2])
-        newDF.loc[(newDF["Program(Group)"] == "TOWHEE(BS)") & (newDF["T / K"] == "98.0"), "ρ / kg m−3"] = manAddDict[
-            (press, 98.0)]
-        print(f"ADDED "+ str(newDF.loc[(newDF["Program(Group)"] == "TOWHEE(BS)") & (newDF["T / K"] == "98.0"), "ρ / kg m−3"]))
+        newDF.loc[
+            (newDF["Program(Group)"] == "TOWHEE(BS)")
+            & (newDF["T / K"] == "98.0"),
+            "ρ / kg m−3",
+        ] = manAddDict[(press, 98.0)]
+        print(
+            f"ADDED "
+            + str(
+                newDF.loc[
+                    (newDF["Program(Group)"] == "TOWHEE(BS)")
+                    & (newDF["T / K"] == "98.0"),
+                    "ρ / kg m−3",
+                ]
+            )
+        )
     elif molecule == "OPLS Ethane at 70 MPa":
         press = int(molecule.split(" ")[-2])
-        newDF.loc[(newDF["Program(Group)"] == "TOWHEE(BS)") & (newDF["T / K"] == "98.0"), "ρ / kg m−3"] = manAddDict[
-            (press, 98.0)]
-        newDF.loc[(newDF["Program(Group)"] == "TOWHEE(BS)") & (newDF["T / K"] == "173.0"), "ρ / kg m−3"] = manAddDict[
-            (press, 173.0)]
-        print(f"ADDED "+ str(newDF.loc[(newDF["Program(Group)"] == "TOWHEE(BS)") & (newDF["T / K"] == "98.0"), "ρ / kg m−3"]))
-        print(f"ADDED "+ str(newDF.loc[(newDF["Program(Group)"] == "TOWHEE(BS)") & (newDF["T / K"] == "173.0"), "ρ / kg m−3"]))
-
+        newDF.loc[
+            (newDF["Program(Group)"] == "TOWHEE(BS)")
+            & (newDF["T / K"] == "98.0"),
+            "ρ / kg m−3",
+        ] = manAddDict[(press, 98.0)]
+        newDF.loc[
+            (newDF["Program(Group)"] == "TOWHEE(BS)")
+            & (newDF["T / K"] == "173.0"),
+            "ρ / kg m−3",
+        ] = manAddDict[(press, 173.0)]
+        print(
+            f"ADDED "
+            + str(
+                newDF.loc[
+                    (newDF["Program(Group)"] == "TOWHEE(BS)")
+                    & (newDF["T / K"] == "98.0"),
+                    "ρ / kg m−3",
+                ]
+            )
+        )
+        print(
+            f"ADDED "
+            + str(
+                newDF.loc[
+                    (newDF["Program(Group)"] == "TOWHEE(BS)")
+                    & (newDF["T / K"] == "173.0"),
+                    "ρ / kg m−3",
+                ]
+            )
+        )
 
     # we will change the data type
     # of id column to str by giving