Psi4 random fail restarts

devtools/conda-envs/openmm.yaml

@@ -16,7 +16,7 @@ dependencies:
  - py-cpuinfo
  - psutil
  - qcelemental >=0.11.1
- - pydantic >=0.30.1
+ - pydantic >=1.8.2
 
  # Testing
  - pytest

devtools/conda-envs/qcore.yaml

@@ -11,7 +11,7 @@ dependencies:
  - py-cpuinfo
  - psutil
  - qcelemental >=0.24
- - pydantic >=0.30.1
+ - pydantic >=1.8.2
  - tbb<2021
 
  # Testing

devtools/conda-envs/xtb.yaml

@@ -11,7 +11,7 @@ dependencies:
  - py-cpuinfo
  - psutil
  - qcelemental >=0.11.1
- - pydantic >=0.30.1
+ - pydantic >=1.8.2
 
  # Extras
  - gcp-correction

qcengine/programs/psi4.py

@@ -108,7 +108,7 @@ def _handle_errors(self, output_data):
  error_message = output_data["error"]["error_message"]
  error_type = output_data["error"].get("error_type", "unknown_error")
  else:
- error_message = "Unknown error, error message is not found, possibly segfaulted"
+ error_message = "Unknown error, error message is not found, possible segmentation fault!"
  error_type = "internal_error"
 
  return error_message, error_type

qcengine/tests/test_harness_canonical.py

@@ -1,6 +1,7 @@
 """
 Tests the DQM compute dispatch module
 """
+import msgpack
 import numpy as np
 import pytest
 from qcelemental.models import AtomicInput, BasisSet
@@ -148,3 +149,27 @@ def test_compute_bad_models(program, model):
 
  with pytest.raises(qcng.exceptions.InputError) as exc:
  ret = qcng.compute(inp, program, raise_error=True)
+
+
+def test_psi4_restarts(monkeypatch):
+ """
+ Make sure that a random error is raised which can be restarted if psi4 fails with no error message
+ """
+ if not has_program("psi4"):
+ pytest.skip("Program psi4 not found.")
+
+ # create the psi4 task
+ inp = AtomicInput(molecule=qcng.get_molecule("hydrogen"), driver="energy", model={"method": "hf", "basis": "6-31G"})
+
+ def mock_execute(*args, **kwargs):
+ """
+ Mock the output of a failed psi4 task with missing error message.
+ """
+
+ mock_output = {"sucess": False, "outfiles": {"data.msgpack": msgpack.dumps({"missing": "data"})}}
+ return True, mock_output
+
+ monkeypatch.setattr("qcengine.programs.psi4.execute", mock_execute)
+
+ with pytest.raises(qcng.exceptions.RandomError):
+ _ = qcng.compute(input_data=inp, program="psi4", raise_error=True, task_config={"retries": 0})