Initial draft of updated CI.

.github/workflows/CI.yaml

@@ -22,7 +22,7 @@ jobs:
       fail-fast: true
       matrix:
         os: [macOS-latest, ubuntu-latest]
-        python-version: ['3.8', '3.9', '3.10']
+        python-version: ['3.11']
 
     steps:
     - uses: actions/checkout@v2
@@ -37,49 +37,40 @@ jobs:
     - name: Create Psi4 Environment
       uses: conda-incubator/setup-miniconda@v2
       with:
-        activate-environment: p4dev
+        activate-environment: p4env
         environment-file: devtools/conda-envs/psi.yaml
         python-version: ${{ matrix.python-version }}
         auto-activate-base: true
 
-    - name: Environment Information
+    - name: Install Psi4
       run: |
         conda info
         conda list --show-channel-urls
         hash -r
         env
-
-    - name: Install Psi4
-      run: |
-        conda info
-        conda list --show-channel-urls
-        conda install psi4 python=${{ matrix.python-version }} -c conda-forge 
+        conda install psi4 python=${{ matrix.python-version }} -c conda-forge
         ls -l $CONDA
 
     - name: Test Psi4 Python Loading
       run: |
         export PATH=$CONDA_PREFIX/bin:$PATH
         export PYTHONPATH=$CONDA_PREFIX/lib:$PYTHONPATH
+        conda env list
         python -c 'import psi4'
 
     - name: Install PyCC and Deps
       run: |
-        env
-        export PATH=$CONDA_PREFIX/bin:$PATH
-        export PYTHONPATH=$CONDA_PREFIX/lib:$PYTHONPATH
         python -m pip install .
-        python -m pip install opt_einsum
-        python -m pip install scipy
-        python -m pip install torch==1.11
-        conda list
+        pip install pytest
 
-    - name: PyTest
+    - name: Test and generate coverage report
       run: |
-        pytest -v --cov=pycc --cov-report=xml --color=yes pycc/tests/
+        pip install coverage
+        coverage run -m pytest
+        coverage xml
+        ls -l
 
-    - name: CodeCov
-      uses: codecov/codecov-action@v1
-      with:
-        file: ./coverage.xml
-        flags: unittests
-        name: codecov-pycc
+    - name: Upload coverage reports to Codecov
+      uses: codecov/codecov-action@v3
+      env:
+        CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

devtools/conda-envs/psi.yaml

@@ -1,20 +1,4 @@
-name: p4dev
+name: p4env
 channels:
   - conda-forge
-dependencies:
-  - psi4
-  - intel-openmp!=2019.5
-
-    # Core
-  - python
-  - pyyaml
-  - py-cpuinfo
-  - psutil
-  - qcelemental >=0.19.0  # test minimum stated version.
-  - pydantic >=1.0.0  # test minimun stated version. actually min is 1.0 but no py38 builds
-  - msgpack-python
-
-    # Testing
-  - pytest
-  - pytest-cov
-  - codecov
+  - nodefaults

setup.py

@@ -36,7 +36,7 @@
         "numpy",
         "opt_einsum",
         "scipy",
-        "torch<=1.11"
+        "torch"
     ],
 
     # Which Python importable modules should be included when your package is installed
@@ -57,9 +57,9 @@
     # install_requires=[],              # Required packages, pulls from pip if needed; do not use for Conda deployment
     platforms=['Linux',
                'Mac OS-X',
-               'Unix']
+               'Unix'],
     #            'Windows'],            # Valid platforms your code works on, adjust to your flavor
-    # python_requires=">=3.7"          # Python version restrictions
+    python_requires=">=3.11"          # Python version restrictions
 
     # Manual control if final package is compressible or not, set False to prevent the .egg from being made
     # zip_safe=False,