[WIP] Add PyG-based GAT implementation. #833

	name: CI

	on:
	push:
	branches:
	- "main"
	pull_request:
	branches:
	- "main"
	schedule:
	- cron: "0 0 * * *"
	workflow_dispatch:

	concurrency:
	group: "${{ github.workflow }}-${{ github.ref }}"
	cancel-in-progress: true

	defaults:
	run:
	shell: bash -l {0}


	jobs:
	test:
	name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, Env ${{ matrix.deps }}
	runs-on: ${{ matrix.os }}
	strategy:
	fail-fast: false
	matrix:
	os: [macOS-latest, ubuntu-latest]
	python-version: ["3.10", "3.11"]
	deps: ["devtools/conda-envs/test_env.yaml"]

	steps:
	- name: Checkout Repository
	uses: actions/checkout@v3

	- name: Additional info about the build
	run: \|
	uname -a
	df -h
	ulimit -a


	# More info on options: https://github.com/conda-incubator/setup-miniconda
	- name: Setup Micromamba
	uses: mamba-org/setup-micromamba@v1
	with:
	environment-file: ${{ matrix.deps }}
	environment-name: test
	create-args: >-
	python==${{ matrix.python-version }}

	- name: Install package
	run: \|
	python -m pip install . --no-deps
	micromamba list


	- name: Run tests
	run: \|
	pytest -v --cov=mtenn --cov-report=xml --color=yes mtenn/tests/

	- name: Upload Code Coverage to Codecov
	uses: codecov/codecov-action@v3
	# Don't upload coverage scheduled or on fork
	if: ${{ github.repository == 'choderalab/mtenn'
	&& github.event != 'schedule' }}
	with:
	file: ./coverage.xml
	flags: unittests
	name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}-env${{ matrix.deps }}
	fail_ci_if_error: false

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