Merge pull request #157 from naik-aakash/snakecase_calc_quality

snakecase key names of calc quality summary dict
JaGeo · Sep 26, 2023 · b743a0d · b743a0d
2 parents d97ced9 + 44bc0f5
commit b743a0d
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Showing 2 changed files with 13 additions and 13 deletions.
diff --git a/lobsterpy/cohp/analyze.py b/lobsterpy/cohp/analyze.py
@@ -1066,18 +1066,18 @@ def get_lobster_calc_quality_summary(
                     else:
                         loew_oxi.append("NEG")
 
-                quality_dict["Charges"] = {}  # type: ignore
+                quality_dict["charges"] = {}  # type: ignore
                 if mull_oxi == bva_oxi:
-                    quality_dict["Charges"]["BVA_Mulliken_agree"] = True  # type: ignore
+                    quality_dict["charges"]["BVA_Mulliken_agree"] = True  # type: ignore
                 else:
-                    quality_dict["Charges"]["BVA_Mulliken_agree"] = False  # type: ignore
+                    quality_dict["charges"]["BVA_Mulliken_agree"] = False  # type: ignore
 
                 if mull_oxi == bva_oxi:
-                    quality_dict["Charges"]["BVA_Loewdin_agree"] = True  # type: ignore
+                    quality_dict["charges"]["BVA_Loewdin_agree"] = True  # type: ignore
                 else:
-                    quality_dict["Charges"]["BVA_Loewdin_agree"] = False  # type: ignore
+                    quality_dict["charges"]["BVA_Loewdin_agree"] = False  # type: ignore
             except ValueError:
-                quality_dict["Charges"] = {}  # type: ignore
+                quality_dict["charges"] = {}  # type: ignore
                 warnings.warn(
                     "Oxidation states from BVA analyzer cannot be determined. "
                     "Thus BVA charge comparison will be skipped"
@@ -1098,7 +1098,7 @@ def get_lobster_calc_quality_summary(
             vasprun = Vasprun(path_to_vasprun)
             dos_vasp = vasprun.complete_dos
 
-            quality_dict["DOS_comparisons"] = {}  # type: ignore
+            quality_dict["dos_comparisons"] = {}  # type: ignore
 
             for orb in dos_lobster.get_spd_dos():
                 if e_range[0] >= min(dos_vasp.energies) and e_range[0] >= min(
@@ -1158,7 +1158,7 @@ def get_lobster_calc_quality_summary(
                     ),
                     4,
                 )
-                quality_dict["DOS_comparisons"][
+                quality_dict["dos_comparisons"][
                     "tanimoto_orb_{}".format(orb.name)
                 ] = tani_orb  # type: ignore
 
@@ -1180,8 +1180,8 @@ def get_lobster_calc_quality_summary(
             tanimoto_summed = round(
                 dos_vasp.get_dos_fp_similarity(fp_lobster, fp_vasp, tanimoto=True), 4
             )
-            quality_dict["DOS_comparisons"]["tanimoto_summed"] = tanimoto_summed  # type: ignore
-            quality_dict["DOS_comparisons"]["e_range"] = [min_e, max_e]  # type: ignore
-            quality_dict["DOS_comparisons"]["n_bins"] = n_bins  # type: ignore
+            quality_dict["dos_comparisons"]["tanimoto_summed"] = tanimoto_summed  # type: ignore
+            quality_dict["dos_comparisons"]["e_range"] = [min_e, max_e]  # type: ignore
+            quality_dict["dos_comparisons"]["n_bins"] = n_bins  # type: ignore
 
         return quality_dict
diff --git a/lobsterpy/cohp/describe.py b/lobsterpy/cohp/describe.py
@@ -614,7 +614,7 @@ def get_calc_quality_description(quality_dict):
                         "bandOverlaps.lobster file is generated during the LOBSTER run."
                     )
 
-            elif key == "Charges":
+            elif key == "charges":
                 if val:
                     for charge in ["Mulliken", "Loewdin"]:
                         if val["BVA_{}_agree".format(charge)]:
@@ -633,7 +633,7 @@ def get_calc_quality_description(quality_dict):
                         "Thus BVA charge comparison is not conducted."
                     )
 
-            elif key == "DOS_comparisons":
+            elif key == "dos_comparisons":
                 comp_types = []
                 tani_index = []
                 for orb in val: