fix for psi4 gauxc (#40)

Author: loriab

CITATION.cff

@@ -44,8 +44,8 @@ keywords:
   - mbe
   - schema
 license: BSD-3-Clause
-version: 0.5.0
-date-released: '2025-06-13'
+version: 0.5.1
+date-released: '2025-06-14'
 preferred-citation:
   type: article
   authors:

docs/changelog.md

@@ -19,6 +19,13 @@
 -->
 
 
+## v0.5.1 / 2025-06-14
+
+#### Bug Fixes
+ * [\#40](https://github.com/MolSSI/QCManyBody/pull/40) Core -- Fix bug where an input
+   `fix_symmetry='c1'` molecule didn't apply no symmetry to its fragments.
+
+
 ## v0.5.0 / 2025-06-13
 
 #### Breaking Changes

qcmanybody/core.py

@@ -248,7 +248,12 @@ def iterate_molecules(self) -> Iterable[Tuple[str, str, Molecule]]:
                     real_atoms_0 = [x - 1 for x in real_atoms]
                     ghost_atoms_0 = [x - 1 for x in ghost_atoms]
                     mol = self.molecule.get_fragment(real_atoms_0, ghost_atoms_0, orient=False, group_fragments=False)
-                    mol = mol.copy(update={"fix_com": True, "fix_orientation": True})
+                    updates = {"fix_com": True, "fix_orientation": True}
+                    if self.molecule.fix_symmetry == "c1":
+                        # symmetry in the parent usually irrelevant to symmetry in the fragments, but
+                        #   if parent symmetry is cancelled, catch that and pass it along
+                        updates["fix_symmetry"] = "c1"
+                    mol = mol.copy(update=updates)
 
                     if self.embedding_charges:
                         embedding_frags = list(set(range(1, self.nfragments + 1)) - set(basis_atoms))