Merge pull request #803 from MolSSI/rxn_fix

Fix ordering bug in reactions
MolSSI · Feb 27, 2024 · d4bb2f0 · d4bb2f0
2 parents 345b92c + f256b84
commit d4bb2f0
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Showing 2 changed files with 19 additions and 7 deletions.
diff --git a/qcfractal/qcfractal/components/reaction/record_socket.py b/qcfractal/qcfractal/components/reaction/record_socket.py
@@ -122,8 +122,6 @@ def iterate_service(
         # of an optimization)
         required_sp_mols = {x.molecule_id for x in rxn_orm.components if has_singlepoint}
 
-        complete_tasks = service_orm.dependencies
-
         # What was already completed and/or submitted
         sub_opt_mols = {x.molecule_id for x in rxn_orm.components if x.optimization_id is not None}
         sub_sp_mols = {x.molecule_id for x in rxn_orm.components if x.singlepoint_id is not None}
@@ -135,6 +133,10 @@ def iterate_service(
         # Singlepoint calculations must wait for optimizations
         sp_mols_to_compute -= opt_mols_to_compute
 
+        # Convert to well-ordered lists
+        opt_mols_to_compute = list(opt_mols_to_compute)
+        sp_mols_to_compute = list(sp_mols_to_compute)
+
         service_orm.dependencies = []
         output = ""
 
@@ -168,11 +170,11 @@ def iterate_service(
         if sp_mols_to_compute:
             # If an optimization was specified, we need to get the final molecule from that
             if has_optimization:
-                real_mols_to_compute = {
+                real_mols_to_compute = [
                     x.optimization_record.final_molecule_id
                     for x in rxn_orm.components
                     if x.molecule_id in sp_mols_to_compute
-                }
+                ]
             else:
                 real_mols_to_compute = sp_mols_to_compute
 

diff --git a/qcportal/qcportal/reaction/test_record_models.py b/qcportal/qcportal/reaction/test_record_models.py
@@ -15,14 +15,15 @@
 
 
 @pytest.mark.parametrize("includes", [None, all_includes])
-def test_reactionrecord_model(snowflake: QCATestingSnowflake, includes: Optional[List[str]]):
+@pytest.mark.parametrize("testfile", ["rxn_H2O_psi4_mp2_optsp", "rxn_H2O_psi4_mp2_opt", "rxn_H2O_psi4_b3lyp_sp"])
+def test_reactionrecord_model(snowflake: QCATestingSnowflake, includes: Optional[List[str]], testfile: str):
     storage_socket = snowflake.get_storage_socket()
     snowflake_client = snowflake.client()
     activated_manager_name, _ = snowflake.activate_manager()
 
-    input_spec, stoichiometry, results = load_test_data("rxn_H2O_psi4_mp2_optsp")
+    input_spec, stoichiometry, results = load_test_data(testfile)
 
-    rec_id = run_test_data(storage_socket, activated_manager_name, "rxn_H2O_psi4_mp2_optsp")
+    rec_id = run_test_data(storage_socket, activated_manager_name, testfile)
     record = snowflake_client.get_reactions(rec_id, include=includes)
 
     if includes is not None:
@@ -42,6 +43,15 @@ def test_reactionrecord_model(snowflake: QCATestingSnowflake, includes: Optional
 
     for c in com:
         if c.singlepoint_id is not None:
+            # Molecule id may represent the initial molecule for the optimization, not
+            # necessarily the single point calculation
+            if c.optimization_id is None:
+                assert c.singlepoint_record.molecule.id == c.molecule_id
+            else:
+                assert c.singlepoint_record.molecule.id == c.optimization_record.final_molecule.id
+
+            assert list(c.singlepoint_record.molecule.symbols) == list(c.molecule.symbols)
             assert c.singlepoint_record.id == c.singlepoint_id
         if c.optimization_id is not None:
+            assert c.optimization_record.initial_molecule.id == c.molecule_id
             assert c.optimization_record.id == c.optimization_id