build

[1.1] add CI tests + new strain energy calculations and data for plots #8

	name: build

	on:
	push:
	paths-ignore:
	- "README.md"
	- "docs/**"

	pull_request:
	paths-ignore:
	- "README.md"
	- "docs/*"

	jobs:
	build_cpu:
	runs-on: ubuntu-latest
	strategy:
	matrix:
	python-version: [3.8, 3.9, "3.10"]
	torch: [1.12.0, 1.13.0, 2.0.0]
	defaults:
	run:
	shell: bash -l {0}
	steps:
	- name: Checkout repository
	uses: actions/checkout@v3

	# Setup environment (conda, dependencies, etc.)
	- name: Setup miniconda
	uses: conda-incubator/setup-miniconda@v2
	with:
	auto-update-conda: true
	miniforge-variant: Mambaforge
	channels: "conda-forge, pytorch"
	python-version: ${{ matrix['python-version'] }}
	use-mamba: true

	- name: Install PyTorch
	run: mamba install -c pytorch pytorch==${{matrix.torch}} cpuonly

	- name: Install Extras
	run: pip install -r requirements.txt

	- name: Install OpenBabel
	run: mamba install -c conda-forge openbabel

	- name: Install reduce
	run: mamba install -c speleo3 reduce

	# Install coverage tool
	- name: Install Coverage
	run: pip install coverage

	# Run tests with coverage
	- name: Run unit tests and generate coverage report
	run: \|
	coverage run --source=posecheck -m unittest discover -s tests -p "test_*.py"
	coverage xml

	# Upload coverage to Codecov
	- name: Upload coverage to Codecov
	uses: codecov/codecov-action@v2
	with:
	files: ./coverage.xml
	fail_ci_if_error: true
	token: ${{ secrets.CODECOV_TOKEN }} # not required for public repos

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