pin spglib and pymatgen versions to account for deprecated methods

hackingmaterials · Aug 22, 2024 · 82a2f4b · 82a2f4b
1 parent 9e053ea
commit 82a2f4b
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Showing 4 changed files with 5 additions and 15 deletions.
diff --git a/robocrys/condense/component.py b/robocrys/condense/component.py
@@ -183,10 +183,7 @@ def get_sym_inequiv_components(
     components = deepcopy(components)
 
     sym_inequiv_components = {}
-    if hasattr(symm_dset := spg_analyzer.get_symmetry_dataset(),"equivalent_atoms"):
-        equivalent_atoms = symm_dset.equivalent_atoms
-    else:
-        equivalent_atoms = symm_dset["equivalent_atoms"]
+    equivalent_atoms = spg_analyzer.get_symmetry_dataset().equivalent_atoms
 
     for component in components:
         sym_indices = frozenset(equivalent_atoms[x] for x in component["site_ids"])

diff --git a/robocrys/condense/mineral.py b/robocrys/condense/mineral.py
@@ -224,10 +224,7 @@ def get_fingerprint_matches(
             ]
 
         if match_n_sp:
-            if (n_elems := getattr(structure,"n_elems",None)) is None:
-                # backup legacy attr access
-                n_elems = getattr(structure,"ntypesp",None)
-            mineral_db = mineral_db[mineral_db["ntypesp"] == n_elems]
+            mineral_db = mineral_db[mineral_db["n_elems"] == structure.n_elems]
 
         num_rows = mineral_db.shape[0]
         max_n_matches = max_n_matches or num_rows

diff --git a/robocrys/condense/site.py b/robocrys/condense/site.py
@@ -70,11 +70,7 @@ def __init__(
         self.site_fingerprints = get_site_fingerprints(bonded_structure.structure)
 
         sga = SpacegroupAnalyzer(bonded_structure.structure, symprec=symprec)
-
-        if hasattr(symm_dset := sga.get_symmetry_dataset(),"equivalent_atoms"):
-            equivalent_sites = symm_dset.equivalent_atoms
-        else:
-            equivalent_sites = symm_dset["equivalent_atoms"]
+        equivalent_sites = sga.get_symmetry_dataset().equivalent_atoms
 
         if use_symmetry_equivalent_sites:
             self.equivalent_sites = list(equivalent_sites)

diff --git a/setup.py b/setup.py
@@ -44,10 +44,10 @@
     test_suite="nose.collector",
     packages=find_packages(),
     install_requires=[
-        "spglib",
+        "spglib>=2.5.0",
         "numpy",
         "scipy",
-        "pymatgen",
+        "pymatgen>=2024.1.26",
         "inflect",
         "networkx",
         "matminer>=0.9.2",