pytest marks for programs (#499)

* pytest marks for programs

* copilot review

* fix psi4 detection

* adapt for qcel rc4

* more

* forgive static

* dftd

* classic dftd3

* ci

* adcc

* adcc: older psi for newer qcmb

* optdisp win

* tidy up

---------

Co-authored-by: Lori A. Burns <lori.burns7@gmail.com>

Author: loriab

.github/workflows/CI.yml

@@ -142,11 +142,11 @@ jobs:
           #  pytest: ""
 
           # DOWNLOAD problem Mar 2026
-          #- conda-env: mace
-          #  python-version: "3.10"
-          #  label: MACE
-          #  runs-on: ubuntu-latest
-          #  pytest: ""
+          - conda-env: mace
+            python-version: "3.13"
+            label: MACE
+            runs-on: ubuntu-latest
+            pytest: ""
 
           - conda-env: aimnet2
             python-version: 3.11
@@ -205,7 +205,7 @@ jobs:
       run: |
         # conda remove qcelemental --force
         # python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@next2026' --no-deps
-        conda install "conda-forge/label/qcelemental_dev::qcelemental=0.50.0rc3"
+        conda install "conda-forge/label/qcelemental_dev::qcelemental=0.50.0rc4"
 
       # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412
       #       alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75
@@ -254,7 +254,7 @@ jobs:
         python -c "import qcelemental as q;print(q.__file__, q.__version__)"
         python -c "import qcengine as q;print(q.__file__, q.__version__)"
         git describe
-        git log --oneline
+        # git log --oneline
 
     - name: Special Config - Windows Psi4
       if: "(((matrix.cfg.label == 'optimization-dispersion') || (matrix.cfg.label == 'Psi4-1.8')) && (matrix.cfg.runs-on == 'windows-latest'))"
@@ -286,12 +286,12 @@ jobs:
     - name: PyTest
       run: |
         # export MKL_CBWR=AVX
-        pytest -rws -v ${{ matrix.cfg.pytest }} --cov=qcengine --color=yes --cov-report=xml qcengine/
+        pytest -rws -v ${{ matrix.cfg.pytest }} --cov=qcengine --durations=20 --durations-min=40 --strict-markers --color=yes --cov-report=xml qcengine/
 
     - name: PyTest - Task_Config
       run: |
         rm -f qcengine.yaml
-        pytest -rws -v -k "test_config" --cov=qcengine --color=yes --cov-report=xml qcengine/
+        pytest -rws -v -k "test_config" --cov=qcengine --strict-markers --color=yes --cov-report=xml qcengine/
 
     - name: CodeCov
       uses: codecov/codecov-action@v4

devtools/conda-envs/adcc.yaml

@@ -6,12 +6,14 @@ channels:
 dependencies:
   - adcc>=0.15.7
   - psi4>=1.8.1
+  - libint=2.9.0=*_4
 
   # Core
   - python
   - py-cpuinfo
   - psutil
-  - conda-forge/label/qcelemental_dev::qcelemental=0.50.0rc3
+  - conda-forge/label/qcelemental_dev::qcelemental>=0.50.0rc4
+  - qcmanybody>=0.7.0
   - pydantic=2
   - pydantic-settings
   - msgpack-python

devtools/conda-envs/aimnet2.yaml

@@ -9,7 +9,7 @@ dependencies:
   - pyyaml
   - py-cpuinfo
   - psutil
-  - conda-forge/label/qcelemental_dev::qcelemental=0.50.0rc3
+  - conda-forge/label/qcelemental_dev::qcelemental
   - pydantic>=2.0.0
   - pydantic-settings
 

devtools/conda-envs/mace.yaml

@@ -7,7 +7,7 @@ dependencies:
   - pyyaml
   - py-cpuinfo
   - psutil
-  - conda-forge/label/qcelemental_dev::qcelemental=0.50.0rc3
+  - conda-forge/label/qcelemental_dev::qcelemental
   - pydantic>=2.0.0
   - pydantic-settings
 

devtools/conda-envs/mrchem.yaml

@@ -12,7 +12,7 @@ dependencies:
   - pyyaml
   - py-cpuinfo
   - psutil
-  - conda-forge/label/qcelemental_dev::qcelemental=0.50.0rc3
+  - conda-forge/label/qcelemental_dev::qcelemental
   - pydantic=2
   - pydantic-settings
   - setuptools <82.0  # for berny

devtools/conda-envs/nwchem-cf.yaml

@@ -9,7 +9,7 @@ dependencies:
   - pyyaml
   - py-cpuinfo
   - psutil
-  - conda-forge/label/qcelemental_dev::qcelemental=0.50.0rc3
+  - conda-forge/label/qcelemental_dev::qcelemental
   - pydantic>=2.0.0
   - networkx>=2.4.0
   - qcmanybody

devtools/conda-envs/nwchem.yaml

@@ -7,7 +7,7 @@ dependencies:
   - pyyaml
   - py-cpuinfo
   - psutil
-  - conda-forge/label/qcelemental_dev::qcelemental=0.50.0rc3
+  - conda-forge/label/qcelemental_dev::qcelemental
   - pydantic>=2.0.0
   - networkx>=2.4.0
   - pydantic-settings

devtools/conda-envs/openmm.yaml

@@ -18,7 +18,7 @@ dependencies:
   - pyyaml
   - py-cpuinfo
   - psutil
-  - conda-forge/label/qcelemental_dev::qcelemental=0.50.0rc3
+  - conda-forge/label/qcelemental_dev::qcelemental
   - pydantic >=2
   - pydantic-settings
   # - pint <0.22  # needed for a while see #416

devtools/conda-envs/opt-disp-cf.yaml

@@ -7,6 +7,7 @@ dependencies:
   - rdkit
   # - rdkit<=2025.03.4  # Windows+psi4 error with 03.5  # sometimes fine, sometimes flaky even w/exactly same packages in env
   - mopac
+  - libint=2.9.0=*_4  # old (1.10=*_2) psi4 to release qcmb constraint to use new qcnb (0.7) with new qcel (rc4)
 
     # Mixed Tests
   - dftd3-python
@@ -15,7 +16,7 @@ dependencies:
   - geometric=1.0
   - optking
   - pymdi
-  - qcmanybody
+  - qcmanybody>=0.7.0
   - pyberny
   - setuptools <82.0  # for berny
 
@@ -24,7 +25,7 @@ dependencies:
   - pyyaml
   - py-cpuinfo
   - psutil
-  - conda-forge/label/qcelemental_dev::qcelemental=0.50.0rc3
+  - conda-forge/label/qcelemental_dev::qcelemental>=0.50.0rc4
   - pydantic=2
   - pydantic-settings
   - msgpack-python

devtools/conda-envs/opt-disp.yaml

@@ -27,7 +27,7 @@ dependencies:
   - pyyaml
   - py-cpuinfo
   - psutil
-  - conda-forge/label/qcelemental_dev::qcelemental=0.50.0rc3
+  - conda-forge/label/qcelemental_dev::qcelemental
   - msgpack-python
 
     # Testing