last fixes

MolSSI · May 5, 2024 · a950d6a · a950d6a
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commit a950d6a
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Showing 3 changed files with 8 additions and 4 deletions.
diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
@@ -173,7 +173,10 @@ jobs:
 
     - name: PyTest
       run: |
-        pytest -rws -v ${{ matrix.cfg.pytest }} --cov=qcengine --color=yes --cov-report=xml qcengine/
+        pytest -rws -v ${{ matrix.cfg.pytest }} \
+            --cov=qcengine --cov-report=xml \
+            --color=yes --durations 50 --durations-min 20 \
+            qcengine/
 
     - name: CodeCov
       uses: codecov/codecov-action@v3

diff --git a/devtools/conda-envs/opt-disp-cf.yaml b/devtools/conda-envs/opt-disp-cf.yaml
@@ -3,7 +3,7 @@ channels:
   - conda-forge
   - nodefaults
 dependencies:
-  - psi4
+  - psi4=1.9.1
   - rdkit
   - mopac
 

diff --git a/qcengine/tests/test_mbe_ne2.py b/qcengine/tests/test_mbe_ne2.py
@@ -208,7 +208,7 @@ def test_optimization_qcmanybody(optimizer, bsse_type):
             "trajectory": "initial_and_final",
         },
     }
-    opt_data = GeneralizedOptimizationInput(**opt_data)
+    # opt_data = GeneralizedOptimizationInput(**opt_data)
 
     ret = qcng.compute_procedure(opt_data, optimizer, raise_error=True)
     import pprint
@@ -221,4 +221,5 @@ def test_optimization_qcmanybody(optimizer, bsse_type):
         "cp": 2.27 / constants.bohr2angstroms,
     }
     r_fh_computed = ret.final_molecule.measure([1, 3])
-    assert pytest.approx(r_fh_computed, 1.0e-2) == r_fh_hb[bsse_type]
+    assert pytest.approx(r_fh_computed, 1.0e-2) == r_fh_hb[bsse_type], f"hydrogen bond length computed ({r_fh_computed}) != expected ({r_fh_hb[bsse_type]})"
+    assert len(ret.trajectory) == 2, f"trajectory protocol did not take. {len(ret.trajectory)=} != 2 (initial_and_final)"