update comput_torsion example with new API
@@ -9,25 +9,26 @@ hooh = portal.data.get_molecule("hooh.json")
# Geometric options
tdinput = {
"initial_molecule": [hooh],
- "torsiondrive_meta": {
+ "keywords": {
"dihedrals": [[0, 1, 2, 3]],
"grid_spacing": [90]
},
- "optimization_meta": {
+ "optimization_spec": {
"program": "geometric",
+ "keywords": {
"coordsys": "tric",
+ }
},
- "qc_meta": {
+ "qc_spec": {
"driver": "gradient",
"method": "UFF",
"basis": None,
- "options": None,
+ "keywords": None,
"program": "rdkit",
},
}
-# )
# Compute!
-ret = client.add_service(tdinput)
+ret = client.add_service([tdinput])
print(ret)
