Merge pull request #22 from bobleesj/coordination

Implement CN bond fraction, System Analysis for binary/ternary, implement cifkit, site-map

.github/ISSUE_TEMPLATE/bug_report.md

@@ -1,17 +1,17 @@
 ---
 name: Bug report
 about: Create a report to help us improve
-title: ''
-labels: ''
-assignees: ''
-
+title: ""
+labels: ""
+assignees: ""
 ---
 
 **Describe the bug**
 A clear and concise description of what the bug is.
 
 **To Reproduce**
 Steps to reproduce the behavior:
+
 1. Go to '...'
 2. Click on '....'
 3. Scroll down to '....'
@@ -24,15 +24,17 @@ A clear and concise description of what you expected to happen.
 If applicable, add screenshots to help explain your problem.
 
 **Desktop (please complete the following information):**
- - OS: [e.g. iOS]
- - Browser [e.g. chrome, safari]
- - Version [e.g. 22]
+
+- OS: [e.g. iOS]
+- Browser [e.g. chrome, safari]
+- Version [e.g. 22]
 
 **Smartphone (please complete the following information):**
- - Device: [e.g. iPhone6]
- - OS: [e.g. iOS8.1]
- - Browser [e.g. stock browser, safari]
- - Version [e.g. 22]
+
+- Device: [e.g. iPhone6]
+- OS: [e.g. iOS8.1]
+- Browser [e.g. stock browser, safari]
+- Version [e.g. 22]
 
 **Additional context**
 Add any other context about the problem here.

.github/ISSUE_TEMPLATE/feature_request.md

@@ -1,10 +1,9 @@
 ---
 name: Feature request
 about: Suggest an idea for this project
-title: ''
-labels: ''
-assignees: ''
-
+title: ""
+labels: ""
+assignees: ""
 ---
 
 **Is your feature request related to a problem? Please describe.**

.github/workflows/python-run-pytest.yml

@@ -0,0 +1,37 @@
+name: Integration tests
+
+on: [push, pull_request]
+
+jobs:
+  build-linux:
+    runs-on: ubuntu-latest
+    strategy:
+      max-parallel: 5
+      matrix:
+        python-version: ["3.10", "3.11", "3.12"]
+
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v4
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Create virtual environment and install dependencies
+      run: |
+        python -m venv venv
+        source venv/bin/activate
+        pip install -r requirements.txt
+
+    - name: Test with pytest and generate coverage report
+      run: |
+        source venv/bin/activate
+        pip install pytest pytest-cov
+        python -m pytest --cov=./ --cov-report=xml
+  
+    - name: Upload coverage reports to Codecov
+      uses: codecov/[email protected]
+      with:
+        token: ${{ secrets.CODECOV_TOKEN }}
+        slug: bobleesj/cif-bond-analyzer

.gitignore

@@ -11,6 +11,7 @@ nodemon.json
 20240531_ternary_binary_combined/
 20250519_SA_ternary_binary_CoIn/
 20240531_ErCoIn_ternary_binary/
+cif-backup-files/
 
 # C extensions
 *.so