add CI

.github/workflows/CI.yaml

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+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:
+      - "main"
+  pull_request:
+    branches:
+      - "main"
+  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"
+
+defaults:
+  run:
+    shell: bash -l {0}
+
+jobs:
+  test:
+    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [macOS-latest, ubuntu-latest, windows-latest]
+        python-version: [3.8, 3.9, "3.10"]
+
+    steps:
+      - uses: actions/checkout@v3
+
+      - name: Additional info about the build
+        run: |
+          uname -a
+          df -h
+          ulimit -a
+      # More info on options: https://github.com/marketplace/actions/provision-with-micromamba
+      - uses: mamba-org/provision-with-micromamba@main
+        with:
+          environment-file: devtools/conda-envs/test_env.yaml
+          environment-name: test-openmm-ml
+          extra-specs: |
+            python=${{ matrix.python-version }}
+            pip
+      - name: Install package
+        run: |
+          python -m pip install . --no-deps
+          micromamba list
+      - name: Run tests
+        run: |
+          # I don't want to deal with doing this the correct way for now, so yolo
+          cd test
+          pytest -v --cov=openmm-ml --cov-report=xml --color=yes TestMLPotential.py
+      - name: CodeCov
+        if: ${{ github.repository == 'openmm/openmm-ml'
+                && github.event != 'schedule' }}
+        uses: codecov/codecov-action@v1
+        with:
+          file: ./test/coverage.xml
+          flags: unittests
+          name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}

devtools/conda-envs/test_env.yaml

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+name: test-openmm-ml
+
+channels:
+  - conda-forge
+  - conda-forge/label/openmm_rc
+  - conda-forge/label/openmm_dev
+
+dependencies:
+  # core
+  - numpy
+  - openmm
+  - nnpops
+  - openmm-torch
+  # testing
+  - pytest
+  - pytest-cov