Merge pull request #94 from ChayaSt/off-fix

OpenFF: workaraound to get optimized molecules
MolSSI · Nov 3, 2018 · 5788004 · 5788004
2 parents e0a9be5 + b77650b
commit 5788004
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Showing 2 changed files with 11 additions and 1 deletion.
diff --git a/qcfractal/interface/collections/openffworkflow.py b/qcfractal/interface/collections/openffworkflow.py
@@ -356,7 +356,13 @@ def list_final_molecules(self, fragments=None, refresh_cache=False):
             tmp = {}
             for k, v in self.data.fragments[frag].items():
                 if v["hash_index"] in self._torsiondrive_cache:
-                    tmp[k] = self._torsiondrive_cache[v["hash_index"]].final_molecules()
+                    obj = self._torsiondrive_cache[v["hash_index"]]
+                    if isinstance(obj, orm.TorsionDriveORM):
+                        tmp[k] = obj.final_molecules()
+                    elif isinstance(obj, orm.OptimizationORM):
+                        tmp[k] = obj.final_molecule()
+                    else:
+                        raise TypeError("Internal type error encoured, buy a dev a coffee.")
                 else:
                     tmp[k] = None
 

diff --git a/qcfractal/tests/test_collections.py b/qcfractal/tests/test_collections.py
@@ -192,6 +192,10 @@ def test_compute_openffworkflow(fractal_compute_server):
     assert final_energies["HOOH"].keys() == {"label1", "label2"}
     assert pytest.approx(0.00259754, 1.e-4) == final_energies["HOOH"]["label2"]
 
+    final_molecules = wf.list_final_molecules()
+    assert final_molecules.keys() == {"HOOH"}
+    assert final_molecules["HOOH"].keys() == {"label1", "label2"}
+
     # Add a second fragment
     butane = portal.data.get_molecule("butane.json")
     butane_id = butane.identifiers["canonical_isomeric_explicit_hydrogen_mapped_smiles"]