Merge pull request #110 from UCL-CCS/new_c_integration

updated workflows

.github/workflows/pull_request.yaml

@@ -4,15 +4,27 @@ on:
     branches: [main]
   push:
     branches: [main]
+
 jobs:
   build:
-    runs-on: ubuntu-latest
+
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-latest, macos-latest]
+        python-version: ["3.8", "3.9"]
+#          # os: [ ubuntu-latest, macos-latest,  windows-latest] TODO: add windows
+#          # python: [ "3.7", "3.8", "3.9", "3.10", '3.11'] TODO: add more python versions
+
     steps:
-      - uses: actions/checkout@v2
-      - name: Set up python
-        uses: actions/setup-python@v2
+      - uses: actions/checkout@v3
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v4
         with:
-          python-version: '3.9'
+          python-version: ${{ matrix.python-version }}
+      # print the current Python version
+      - name: Display Python version and system OS
+        run: python -c "import sys; import platform; print(sys.version, platform.system())"
       - name: Pip install package
         run: |
           python -m pip install --upgrade pip
@@ -28,3 +40,6 @@ jobs:
           poetry run black . --check
           poetry run flake8 . --ignore E501,F401,W503 --count
         continue-on-error: True
+      - name: Testing
+        run: |
+          poetry run pytest

.github/workflows/testing_and_coverage.yaml

@@ -1,4 +1,4 @@
-name: Testing and Coverage
+name: CodeCov
 
 on: [push]
 
@@ -7,9 +7,6 @@ jobs:
     name: Testing and Coverage
 
     runs-on: ubuntu-latest
-    #strategy:
-    #  matrix:
-    #    python-version: ["3.8", "3.9"]
 
     steps:
     - uses: actions/checkout@v2
@@ -21,16 +18,10 @@ jobs:
       run: |
         python -m pip install --upgrade pip
         pip install .
-    - name: Run tests and collect coverage
-      run: | 
-        pip install codecov
-        pip install pytest-cov
-        pytest --cov=./ --cov-report=xml
-        codecov
-    - name: Upload coverage to Codecov
-      uses: codecov/[email protected]
-      with:
-        directory: ./coverage/reports/
-        env_vars: OS,PYTHON
-        files: /home/runner/work/symmer/symmer/coverage.xml
-        flags: tests
+    - name: Generate Report
+      run: |
+        pip install coverage
+        pip install pytest
+        coverage run -m pytest
+    - name: Upload Coverage to Codecov
+      uses: codecov/codecov-action@v2

notebooks/2. Applications/2.3 CS-VQE for Electronic Structure.ipynb

@@ -1814,7 +1814,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.8.13"
+   "version": "3.8.16"
   },
   "vscode": {
    "interpreter": {