General: Renamed space_group -> spacegroup

aimat-lab · Jul 6, 2024 · 9c45e63 · 9c45e63
1 parent f99a7db
commit 9c45e63
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/CrystalStructure/crystal/crystal.py b/CrystalStructure/crystal/crystal.py
@@ -22,7 +22,7 @@ class CrystalStructure(JsonDataclass):
     lengths : Lengths
     angles : Angles
     base : CrystalBase
-    space_group : Optional[int] = None
+    spacegroup : Optional[int] = None
     volume_uc : Optional[float] = None
     atomic_volume: Optional[float] = None
     num_atoms : Optional[int] = None
@@ -61,14 +61,14 @@ def from_pymatgen(cls, pymatgen_structure: Structure) -> CrystalStructure:
     def calculate_properties(self):
         pymatgen_structure = self.to_pymatgen()
         analyzer = SpacegroupAnalyzer(structure=pymatgen_structure, symprec=0.1, angle_tolerance=10)
-        self.space_group = analyzer.get_space_group_number()
+        self.spacegroup = analyzer.get_space_group_number()
         self.volume_uc = pymatgen_structure.volume
 
         symmetry_dataset = analyzer.get_symmetry_dataset()
         self.wyckoff_symbols = symmetry_dataset['wyckoffs']
         self.num_atoms = len(self.wyckoff_symbols)
 
-        pymatgen_spacegroup = SpaceGroup.from_int_number(self.space_group)
+        pymatgen_spacegroup = SpaceGroup.from_int_number(self.spacegroup)
         self.crystal_system = pymatgen_spacegroup.crystal_system
 
     def standardize(self):

diff --git a/tests/t_crystal/t_properties.py b/tests/t_crystal/t_properties.py
@@ -47,7 +47,7 @@ def test_symmetries(self):
             crystal.calculate_properties()
 
         for crystal, space_group_exp in zip(self.crystals, self.spgs):
-            self.assertEqual(crystal.space_group, space_group_exp)
+            self.assertEqual(crystal.spacegroup, space_group_exp)
 
         expected_systems = ['orthorhombic', 'trigonal']
         for crystal, system_exp in zip(self.crystals, expected_systems):