Compute: Catches error where program key is not found

qcengine/compute.py

@@ -4,9 +4,7 @@
 
 import copy
 import time
-import traceback
 
-from . import config
 from . import util
 
 # Single computes
@@ -46,6 +44,7 @@ def compute(input_data, program, raise_error=False, capture_output=True):
         elif program == "rdkit":
             output_data = rdkit_compute.run_rdkit(input_data)
         else:
+            output_data = input_data
             output_data["success"] = False
             output_data["error_message"] = "QCEngine Call Error:\nProgram {} not understood".format(program)
 
@@ -75,12 +74,11 @@ def compute_procedure(input_data, procedure, raise_error=False, capture_output=T
     input_data = copy.deepcopy(input_data)
 
     # Run the procedure
-    comp_time = time.time()
     with util.compute_wrapper(capture_output=capture_output) as metadata:
-        output_data = {}
         if procedure == "geometric":
             output_data = util.get_module_function("geometric", "run_json.geometric_run_json")(input_data)
         else:
+            output_data = input_data
             output_data["success"] = False
             output_data["error_message"] = "QCEngine Call Error:\nProcedure {} not understood".format(program)
 

qcengine/tests/test_compute.py

@@ -11,6 +11,12 @@
 _base_json = {"schema_name": "qc_schema_input", "schema_version": 1}
 
 
+def test_missing_key():
+    ret = dc.compute({"hello": "hi"}, "bleh")
+    assert ret["success"] is False
+    assert "hello" in ret
+
+
 @addons.using_psi4
 def test_psi4_task():
     json_data = copy.deepcopy(_base_json)