systems: fix pyscf system wrapper in case pbc not imported

m-stack-org · Oct 30, 2024 · 86c0fdf · 86c0fdf
1 parent b70b19e
commit 86c0fdf
Showing 1 changed file with 4 additions and 1 deletion.
diff --git a/python/rascaline/rascaline/systems/pyscf.py b/python/rascaline/rascaline/systems/pyscf.py
@@ -80,7 +80,10 @@ def __init__(self, frame):
                 symb = self._frame.atom_symbol(atm_i)
                 chg = pyscf.data.elements.index(symb)
                 self._types[atm_i] = -chg
-        self.is_periodic = isinstance(self._frame, pyscf.pbc.gto.cell.Cell)
+        if hasattr(pyscf, "pbc"):
+            self.is_periodic = isinstance(self._frame, pyscf.pbc.gto.cell.Cell)
+        else:
+            self.is_periodic = False
 
     def size(self):
         return self._frame.natm