Merge pull request #3 from eljost/dev

# Many improvements:
- Evaluation of single GTOs works again
- Integer argument for Fortran Boys function is handled properly
- Fixed faulty kinetic energy VRR
- Add flag to use basic optimizations in CSE
- add timings
- add different normalization strategy `--norm cgto` (see `ressources/cgto_normalization.ipynb`)
- add cheap formulas for self-overlap (but not needed anymore with `--norm cgto`)
- add benchmarking script
- GH actions

Fixes #2

.github/workflows/pythonapp.yaml

@@ -0,0 +1,51 @@
+name: Python package
+
+on: [push]
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: ["3.9", "3.10", "3.11"]
+
+    steps:
+      - uses: actions/checkout@v3
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v4
+        with:
+          python-version: ${{ matrix.python-version }}
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install ruff pytest pytest-cov
+          if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
+      - name: Check for syntax errors and undefined names with ruff
+        run: |
+          ruff --format=github --select=E9,F63,F7,F82 --target-version=py39 sympleints
+      - name: Basic linting ruff
+        run: |
+          ruff --format=github --target-version=py39 sympleints
+        continue-on-error: true
+      - name: Install sympleints
+        run: |
+          python -m pip install .
+      - name: Test with pytest
+        run: >
+          pytest ./tests
+          -v
+          --junitxml=junit/test-results-${{ matrix.python-version }}.xml
+          --cov=sympleints
+          --cov-report=xml:coverage-${{ matrix.python-version }}.xml
+          --cov-report=html:coverage-${{ matrix.python-version }}.html
+      - name: Keep pytest results
+        uses: actions/upload-artifact@v3
+        with:
+          name: pytest-results-${{ matrix.python-version }}
+          path: |
+            junit/test-results-${{ matrix.python-version }}.xml
+            coverage-${{ matrix.python-version }}.xml
+            coverage-${{ matrix.python-version }}.html
+        # Use always() to always run this step to publish test results when there are test failures
+        if: ${{ always() }}

pyproject.toml

@@ -4,3 +4,9 @@ build-backend = "setuptools.build_meta"
 
 [tool.setuptools_scm]
 write_to = "sympleints/version.py"
+
+[tool.pyright]
+exclude = ["tests/**"]
+
+[tool.ruff]
+ignore-init-module-imports = true