prep for v1.0.3

MaterSim · Sep 9, 2024 · 5ffc6bf · 5ffc6bf
1 parent 7ca5fec
commit 5ffc6bf
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Showing 2 changed files with 3 additions and 1 deletion.
diff --git a/pyxtal/db.py b/pyxtal/db.py
@@ -1457,6 +1457,7 @@ def get_db_unique(self, db_name=None, prec=3):
                         kvp[key] = getattr(row, key)
                 db.write(row.toatoms(), key_value_pairs=kvp)
         print(f"Created {db_name:s} with {db.count():d} strucs")
+        return db.count()
 
     def check_overlap(self, reference_db, etol=2e-3, verbose=True):
         """

diff --git a/setup.py b/setup.py
@@ -60,7 +60,7 @@ def run(self):
     ],
     setup_requires=["juliacall>=0.9.0"],
     install_requires=[
-        "spglib>=1.10.4",
+        "spglib>=2.5.0",
         "pymatgen>=2024.3.1",
         "pandas>=2.0.2",
         "networkx>=2.3",
@@ -71,6 +71,7 @@ def run(self):
         "importlib_metadata>=1.4",
         "typing-extensions>=4.12",
         "pyocse>=0.1.1",
+        "psutil",
     ],
     extras_require={
         "visualization": ["py3Dmol>=0.8.0"],