skip prototype test if pybtex is not available

Author: DanielYang59

src/pymatgen/analysis/prototypes.py

@@ -48,22 +48,27 @@ class AflowPrototypeMatcher:
     https://doi.org/10.1016/j.commatsci.2017.01.017
     """
 
-    def __init__(self, initial_ltol=0.2, initial_stol=0.3, initial_angle_tol=5):
+    def __init__(
+        self,
+        initial_ltol: float = 0.2,
+        initial_stol: float = 0.3,
+        initial_angle_tol: float = 5,
+    ) -> None:
         """
         Tolerances as defined in StructureMatcher. Tolerances will be
         gradually decreased until only a single match is found (if possible).
 
         Args:
-            initial_ltol: fractional length tolerance
-            initial_stol: site tolerance
-            initial_angle_tol: angle tolerance
+            initial_ltol (float): fractional length tolerance.
+            initial_stol (float): site tolerance.
+            initial_angle_tol (float): angle tolerance.
         """
         self.initial_ltol = initial_ltol
         self.initial_stol = initial_stol
         self.initial_angle_tol = initial_angle_tol
 
         # Preprocess AFLOW prototypes
-        self._aflow_prototype_library = []
+        self._aflow_prototype_library: list[tuple[Structure, dict]] = []
         for dct in AFLOW_PROTOTYPE_LIBRARY:
             structure: Structure = dct["snl"].structure
             reduced_structure = self._preprocess_structure(structure)
@@ -73,7 +78,11 @@ def __init__(self, initial_ltol=0.2, initial_stol=0.3, initial_angle_tol=5):
     def _preprocess_structure(structure: Structure) -> Structure:
         return structure.get_reduced_structure(reduction_algo="niggli").get_primitive_structure()
 
-    def _match_prototype(self, structure_matcher: StructureMatcher, reduced_structure: Structure):
+    def _match_prototype(
+        self,
+        structure_matcher: StructureMatcher,
+        reduced_structure: Structure,
+    ) -> list[dict]:
         tags = []
         for aflow_reduced_structure, dct in self._aflow_prototype_library:
             # Since both structures are already reduced, we can skip the structure reduction step
@@ -84,7 +93,7 @@ def _match_prototype(self, structure_matcher: StructureMatcher, reduced_structur
                 tags.append(dct)
         return tags
 
-    def _match_single_prototype(self, structure: Structure):
+    def _match_single_prototype(self, structure: Structure) -> list[dict]:
         sm = StructureMatcher(
             ltol=self.initial_ltol,
             stol=self.initial_stol,
@@ -102,23 +111,23 @@ def _match_single_prototype(self, structure: Structure):
                 break
         return tags
 
-    def get_prototypes(self, structure: Structure) -> list | None:
+    def get_prototypes(self, structure: Structure) -> list[dict] | None:
         """Get prototype(s) structures for a given input structure. If you use this method in
         your work, please cite the appropriate AFLOW publication:
 
-        Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., & Curtarolo,
-        S. (2017). The AFLOW library of crystallographic prototypes: part 1. Computational
-        Materials Science, 136, S1-S828. https://doi.org/10.1016/j.commatsci.2017.01.017
+            Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., & Curtarolo,
+            S. (2017). The AFLOW library of crystallographic prototypes: part 1. Computational
+            Materials Science, 136, S1-S828. https://doi.org/10.1016/j.commatsci.2017.01.017
 
         Args:
-            structure: structure to match
+            structure (Structure): structure to match
 
         Returns:
-            list | None: A list of dicts with keys 'snl' for the matched prototype and
-                'tags', a dict of tags ('mineral', 'strukturbericht' and 'aflow') of that
+            list[dict] | None: A list of dicts with keys "snl" for the matched prototype and
+                "tags", a dict of tags ("mineral", "strukturbericht" and "aflow") of that
                 prototype. This should be a list containing just a single entry, but it is
                 possible a material can match multiple prototypes.
         """
-        tags = self._match_single_prototype(structure)
+        tags: list[dict] = self._match_single_prototype(structure)
 
         return tags or None

src/pymatgen/util/provenance.py

@@ -225,8 +225,10 @@ def __init__(
         # Check that references are valid BibTeX
         if not isinstance(references, str):
             raise TypeError("Invalid format for SNL reference! Should be empty string or BibTeX string.")
+
         if references and not is_valid_bibtex(references):
             raise ValueError("Invalid format for SNL reference! Should be BibTeX string.")
+
         if len(references) > MAX_BIBTEX_CHARS:
             raise ValueError(
                 f"The BibTeX string must be fewer than {MAX_BIBTEX_CHARS} chars, you have {len(references)}"

tests/analysis/test_prototypes.py

@@ -1,6 +1,12 @@
 from __future__ import annotations
 
-from pymatgen.analysis.prototypes import AflowPrototypeMatcher
+import pytest
+
+try:
+    from pymatgen.analysis.prototypes import AflowPrototypeMatcher
+except RuntimeError:
+    pytest.skip("pybtex is not available", allow_module_level=True)
+
 from pymatgen.util.testing import PymatgenTest