slkjf

.github/workflows/CI.yml

@@ -173,10 +173,7 @@ jobs:
 
     - name: PyTest
       run: |
-        pytest -rws -v ${{ matrix.cfg.pytest }} \
-            --cov=qcengine --cov-report=xml \
-            --color=yes --durations 50 --durations-min 20 \
-            qcengine/
+        pytest -rws -v ${{ matrix.cfg.pytest }} --cov=qcengine --color=yes --cov-report=xml qcengine/
 
     - name: CodeCov
       uses: codecov/codecov-action@v3

qcengine/procedures/qcmanybody.py

@@ -1,4 +1,3 @@
-import pprint
 from typing import TYPE_CHECKING, Any, Dict, Union
 
 from qcelemental.util import safe_version, which_import

qcengine/programs/tests/test_ghost.py

@@ -193,16 +193,7 @@ def test_tricky_ghost(driver, qcprog, subject, basis, keywords):
             res = qcng.compute(atin, qcprog, raise_error=True)
         pytest.xfail("no ghosts with gamess")
 
-    config = qcng.config.get_config(
-        hostname="something",
-        task_config={
-            "ncores": 1,
-            "nnodes": 1,
-            "memory": 2.2,
-        },
-    )
-
-    atres = qcng.compute(atin, qcprog, task_config=config.dict())
+    atres = qcng.compute(atin, qcprog)
     pprint.pprint(atres.dict(), width=200)
 
     assert compare_values(

qcengine/tests/test_mbe_ne2.py

@@ -95,19 +95,6 @@ def test_tu6_cp_ne2(qcprog):
 def test_mbe_error():
     from qcmanybody.models import ManyBodyInput
 
-    keywords = {
-        "cfour": {"frozen_core": True},
-        "gamess": {"contrl__ispher": 1},
-        "nwchem": {"ccsd__freeze__atomic": True, "basis__spherical": True},
-        "psi4": {"freeze_core": True},
-    }
-    basis = {
-        "cfour": "aug-pvdz",
-        "gamess": "accd",
-        "nwchem": "aug-cc-pvdz",
-        "psi4": "aug-cc-pvdz",
-    }
-
     mbe_data = {
         "specification": {
             "specification": {
@@ -157,7 +144,6 @@ def test_mbe_error():
     ],
 )
 def test_optimization_qcmanybody(optimizer, bsse_type, sio):
-    from qcmanybody.models.generalized_optimization import GeneralizedOptimizationInput
 
     initial_molecule = Molecule.from_data(
         """
@@ -220,6 +206,7 @@ def test_optimization_qcmanybody(optimizer, bsse_type, sio):
             "trajectory": "initial_and_final",
         },
     }
+    # from qcmanybody.models.generalized_optimization import GeneralizedOptimizationInput
     # opt_data = GeneralizedOptimizationInput(**opt_data)
 
     ret = qcng.compute_procedure(opt_data, optimizer, raise_error=True)