improve

.github/workflows/ci.yml

@@ -22,12 +22,12 @@ jobs:
           - label: Py-min
             python-version: "3.8"
             runs-on: ubuntu-latest
-            pytest: ""
+            pytest: "-m 'not addon'"
 
           - label: Py-max
             python-version: "3.12"
             runs-on: ubuntu-latest
-            pytest: "-k 'not (he4 and 4b)'"
+            pytest: "-k 'not (he4 and (3b or 4b))'"
 
     name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
     runs-on: ${{ matrix.cfg.runs-on }}
@@ -66,9 +66,6 @@ jobs:
             :
             if [[ "${{ matrix.cfg.label }}" == "Py-min" ]]; then
                 sed -i "s;pydantic;pydantic=1;g" export.yaml
-                sed -i "s;- psi4;#- psi4;g" export.yaml
-                sed -i "s;- nwchem;#- nwchem;g" export.yaml
-                sed -i "s;- networkx;#- networkx;g" export.yaml
             fi
           fi
           # model sed for L/W
@@ -111,9 +108,9 @@ jobs:
 
     - name: PyTest
       run: |
-        pytest -rws -v ${{ matrix.cfg.pytest }} --color=yes \
+        pytest -rws -v ${{ matrix.cfg.pytest }} \
             --cov=qcmanybody --cov-report=xml \
-            --durations 50 --durations-min 5
+            --color=yes --durations 50 --durations-min 20
 
     - name: CodeCov
       uses: codecov/codecov-action@v3

pytest.ini

@@ -2,10 +2,12 @@
 minversion = 7.0
 addopts = --import-mode=importlib
 
+# locations from which test helper fls can be imported
 pythonpath =
     tests/
     qcmanybody/models
 
+# test fl locations rel to this fl to use if paths not specified
 testpaths =
     tests/
     qcmanybody/models