Created GitHub Action that runs tests on push and pull requests

Author: steven ayoub

.github/workflows/CI.yaml

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+name: BLUES GitHub Actions 
+
+on:
+  # GitHub has started calling new repo's first branch "main" https://github.com/github/renaming
+  # Existing codes likely still have "master" as the primary branch
+  # Both are tracked here to keep legacy and new codes working
+  push:
+    branches:
+      - "master"
+      - "main"
+  pull_request:
+    branches:
+      - "master"
+      - "main"
+jobs:
+  test:
+    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-latest]
+        python-version: ["3.10"]
+        # solver: ["libmamba"]
+    steps:  
+    - uses: actions/checkout@v4
+
+    - name: Additional info about the build
+      shell: bash
+      run: |
+        uname -a
+        df -h
+        ulimit -a
+      
+     # More info on options: https://github.com/marketplace/actions/setup-micromamba
+    - uses: conda-incubator/setup-miniconda@v3
+      with: 
+        python-version: ${{ matrix.python-version }}
+        environment-file: devtools/conda-envs/test_env.yaml
+        condarc: |
+          channels:
+            - conda-forge
+            - defaults
+            - omnia
+
+
+    - name: Install package
+
+      # conda setup requires this special shell
+      shell: bash -l {0}
+      run: |
+        python setup.py sdist 
+        pip install dist/*
+
+
+    - name: Run tests
+
+      # conda setup requires this special shell
+      shell: bash -l {0}
+
+      run: |
+        pytest -v --cov=blues --cov-report=xml --color=yes  blues/tests/test_propane.py blues/tests/test_randomrotation.py blues/tests/test_sidechain.py blues/tests/test_randomrotation.py blues/tests/test_watertranslation.py
+
+    - name: CodeCov
+      uses: codecov/codecov-action@v4
+      with:
+        file: ./coverage.xml
+        flags: unittests
+        name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}

devtools/conda-envs/test_env.yaml

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+name: blues
+channels:
+  - omnia
+  - openeye
+  - conda-forge
+  - defaults
+dependencies:
+  - python==3.11
+  - oeommtools
+  - openeye-toolkits
+  - cython
+  - numpy
+  - openmm
+  - openmmtools
+  - ipython
+  - ipykernel
+  - conda-forge::openff-toolkit
+  - parmed
+prefix: /opt/miniconda3/envs/blues