update spglib symmetry dataset access and pin min version

hackingmaterials · Aug 22, 2024 · c135cf3 · c135cf3
1 parent 8e99cf6
commit c135cf3
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Showing 2 changed files with 4 additions and 3 deletions.
diff --git a/matminer/featurizers/structure/bonding.py b/matminer/featurizers/structure/bonding.py
@@ -805,8 +805,8 @@ def get_equiv_sites(self, s, site):
         sga = SpacegroupAnalyzer(s, symprec=0.01)
         sg = sga.get_space_group_operations
         sym_data = sga.get_symmetry_dataset()
-        equiv_atoms = sym_data["equivalent_atoms"]
-        wyckoffs = sym_data["wyckoffs"]
+        equiv_atoms = sym_data.equivalent_atoms
+        wyckoffs = sym_data.wyckoffs
         sym_struct = SymmetrizedStructure(s, sg, equiv_atoms, wyckoffs)
         equivs = sym_struct.find_equivalent_sites(site)
         return equivs

diff --git a/pyproject.toml b/pyproject.toml
@@ -2,7 +2,8 @@
 requires = [
      # pin NumPy version used in the build
      "numpy>=1.20.1",
-     "setuptools>=43.0.0"
+     "setuptools>=43.0.0",
+     "spglib>=2.5.0",
 ]
 build-backend = "setuptools.build_meta"