OpenFF: Tests do not run butane to reduce overall time
@@ -141,7 +141,7 @@ def test_compute_openffworkflow(fractal_compute_server):
},
"optimization_static_options": {
"optimization_meta": {
- "program": "geometric",
+ "program": "rdkit",
"coordsys": "tric",
},
"qc_meta": {
@@ -177,6 +177,20 @@ def test_compute_openffworkflow(fractal_compute_server):
assert final_molecules.keys() == {"HOOH"}
assert final_molecules["HOOH"].keys() == {"label1"}
+ optimization_input = {
+ "label2": {
+ "type": "optimization_input",
+ "initial_molecule": hooh.to_json(),
+ "constraints": {'scan': [('dihedral', '0', '1', '2', '3', '0', '180', '2')]}
+ }
+ }
+
+ wf.add_fragment("HOOH", optimization_input, provenance={})
+ fractal_compute_server.await_services(max_iter=5)
+
+ final_energies = wf.list_final_energies()
+ assert final_energies["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"]
@@ -197,19 +211,7 @@ def test_compute_openffworkflow(fractal_compute_server):
assert final_energies[butane_id].keys() == {"label1"}
assert final_energies[butane_id]["label1"] is None
- optimization_input = {
- "label2": {
- "type": "optimization_input",
- "initial_molecule": butane.to_json(),
- "constraints": {'scan': [('dihedral', '0', '2', '3', '1', '0', '120', '4')]}
- }
- }
- wf.add_fragment(butane_id, optimization_input, provenance={})
- fractal_compute_server.await_services(max_iter=5)
-
- final_energies = wf.list_final_energies()
- assert final_energies[butane_id].keys() == {"label1", "label2"}
