Fixed gradient dimensionality.

MolSSI · Dec 10, 2019 · 5620a66 · 5620a66
1 parent 006afb8
commit 5620a66
Showing 1 changed file with 6 additions and 5 deletions.
diff --git a/qcengine/programs/orca.py b/qcengine/programs/orca.py
@@ -287,10 +287,11 @@ def parse_output(self, outfiles: Dict[str, str], input_model: "AtomicInput") ->
 
  import uuid
 
- myid = str(uuid.uuid4())
- with open("/tmp/orcafiles/{}".format(myid), "wb") as handle:
+ name = str(uuid.uuid4())
+ name += ".gbw"
+ with open("/tmp/orcafiles/{}".format(name), "wb") as handle:
  handle.write(outfiles["outfiles"]["dispatch.gbw"])
- output_data["extras"]["gbw"] = myid
+ output_data["extras"]["gbw"] = name
 
  return AtomicResult(**output_data)
 
@@ -310,6 +311,6 @@ def get_gradient(self, gradient_file):
  except ValueError:
  pass
 
- dim = np.sqrt(len(gradient)).astype(int)
+ dim = int(len(gradient) / 3)
 
- return np.array(gradient).reshape(dim, dim)
+ return np.array(gradient).reshape(dim, 3)