Psi4 random fail restarts (#409)

* add mocked error test * update psi4 error message * formatting * skip test if psi4 not installed * update pydantic maximum version * lint --------- Co-authored-by: Lori A. Burns <[email protected]>
MolSSI · Aug 2, 2023 · 3f69fad · 3f69fad
1 parent 25d3b99
commit 3f69fad
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Showing 5 changed files with 29 additions and 4 deletions.
diff --git a/devtools/conda-envs/openmm.yaml b/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

diff --git a/devtools/conda-envs/qcore.yaml b/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

diff --git a/devtools/conda-envs/xtb.yaml b/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

diff --git a/qcengine/programs/psi4.py b/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

diff --git a/qcengine/tests/test_harness_canonical.py b/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})