Merge 5a9c050 into d9ee96a

sparks-baird · Jun 14, 2022 · e39fd1a · e39fd1a
2 parents d9ee96a + 5a9c050
commit e39fd1a
Showing 1 changed file with 5 additions and 7 deletions.
diff --git a/src/xtal2png/core.py b/src/xtal2png/core.py
@@ -200,10 +200,10 @@ def xtal2png(
         >>> xc = XtalConverter()
         >>> xc.xtal2png(structures, show=False, save=True)
         """
-        save_names, S = self.process_filepaths_or_structures(structures)
+        save_names, structures = self.process_filepaths_or_structures(structures)
 
         # convert structures to 3D NumPy Matrices
-        self.data, self.id_data, self.id_keys = self.structures_to_arrays(S)
+        self.data, self.id_data, self.id_keys = self.structures_to_arrays(structures)
         mn, mx = self.data.min(), self.data.max()
         if mn < 0:
             warn(
@@ -234,7 +234,6 @@ def xtal2png(
 
     def process_filepaths_or_structures(self, structures):
         save_names: List[str] = []
-        S: List[Structure] = []
         first_is_structure = isinstance(structures[0], Structure)
         for i, s in enumerate(structures):
             if isinstance(s, str) or isinstance(s, PathLike):
@@ -243,8 +242,7 @@ def process_filepaths_or_structures(self, structures):
                         f"structures should be of same datatype, either strs or pymatgen Structures. structures[0] is {type(structures[0])}, but got type {type(s)} for entry {i}"  # noqa
                     )
 
-                # load the CIF and convert to a pymatgen Structure
-                S.append(Structure.from_file(s))
+                structures[i] = Structure.from_file(s)
                 save_names.append(Path(str(s)).stem)
 
             elif isinstance(s, Structure):
@@ -253,14 +251,14 @@ def process_filepaths_or_structures(self, structures):
                         f"structures should be of same datatype, either strs or pymatgen Structures. structures[0] is {type(structures[0])}, but got type {type(s)} for entry {i}"  # noqa
                     )
 
-                S.append(s)
+                structures[i] = s
                 save_names.append(construct_save_name(s))
             else:
                 raise ValueError(
                     f"structures should be of type `str`, `os.PathLike` or `pymatgen.core.structure.Structure`, not {type(S)} (entry {i})"  # noqa
                 )
 
-        return save_names, S
+        return save_names, structures
 
     def png2xtal(
         self, images: List[Union[Image.Image, "PathLike"]], save: bool = False