torch.compile neighbors without graph breaks (#305) #1159

	name: CI

	on:
	push:
	branches:
	- "main"
	pull_request:
	branches:
	- "main"
	schedule:
	- cron: "0 0 * * 0" # Run every Sunday at 0:00

	jobs:
	test:
	runs-on: "ubuntu-latest"
	defaults: # Needed for conda
	run:
	shell: bash -l {0}

	steps:
	- name: Check out
	uses: actions/checkout@v2

	- name: Create a conda environment
	uses: conda-incubator/setup-miniconda@v2
	with:
	activate-environment: torchmd-net
	environment-file: environment.yml
	miniforge-variant: Mambaforge
	use-mamba: true

	- name: Install the package
	run: pip -vv install .

	- name: List the conda environment
	run: conda list

	- name: Lint with flake8
	run: \|
	# stop the build if there are Python syntax errors or undefined names
	flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
	# exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
	flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics

	- name: Run tests
	run: pytest -v -s

	- name: Test torchmd-train utility
	run: torchmd-train --help

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