Migrate to GitHub Actions (#108)

.github/workflows/CI.yaml

@@ -0,0 +1,60 @@
+name: CI
+
+on:
+  # GitHub has started calling new repo's first branch "main" https://github.com/github/renaming
+  # The cookiecutter uses the "--initial-branch" flag when it runs git-init
+  push:
+    branches:
+      - "ga"
+  pull_request:
+    branches:
+      - "master"
+  schedule:
+    # Weekly tests run on main by default:
+    #   Scheduled workflows run on the latest commit on the default or base branch.
+    #   (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
+    - cron: "0 0 * * 0"
+
+jobs:
+  test:
+    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-latest]
+        python-version: [3.9, "3.10", 3.11]
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Additional info about the build
+        shell: bash
+        run: |
+          uname -a
+          df -h
+          ulimit -a
+
+      - uses: mamba-org/setup-micromamba@v1
+        with:
+          environment-file: devtools/conda-envs/test_env.yaml
+          condarc: |
+            channels:
+              - conda-forge
+          create-args: >-
+            python=${{ matrix.python-version }}
+
+      - name: Install package
+        run: |
+          python -m pip install . --no-deps
+
+      - name: Run tests
+        shell: bash -l {0}
+        run: |
+          pytest -v -m "not slow" --cov=mosdef_cassandra --cov-report=xml --color=yes mosdef_cassandra/tests/
+
+      - name: Codecov
+        uses: codecov/codecov-action@v3
+        with:
+          file: ./coverage.xml
+          flags: unittests
+          name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}

devtools/conda-envs/dev_env.yaml

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+name: dev_env
+channels:
+  - conda-forge
+  - defaults
+dependencies:
+    # Base depends
+  - python
+  - networkx
+  - pytest
+  - pytest-cov
+  - pandas
+  - unyt
+  - foyer
+  - mbuild
+  - gmso >= 0.11.1
+  - pycifrw
+  - garnett
+  - constrainmol
+  - parmed
+  - cassandra
+  - openbabel
+  - black
+  - sphinx
+  - shinx_rtd_theme

devtools/conda-envs/test_env.yaml

@@ -0,0 +1,20 @@
+name: test
+channels:
+  - conda-forge
+  - defaults
+dependencies:
+    # Base depends
+  - python
+  - networkx
+  - pytest
+  - pytest-cov
+  - pandas
+  - unyt
+  - foyer
+  - mbuild
+  - gmso >= 0.11.1
+  - pycifrw
+  - garnett
+  - constrainmol
+  - parmed
+  - cassandra