cuda

cuda #1946

	name: cuda

	on:
	pull_request:
	push:
	branches:
	- master
	paths:
	- 'setup.py'
	- 'torchani/cuaev/**'
	- 'torchani/aev.py'
	- 'ci/**'
	- 'test/test_cuaev.py'
	schedule:
	- cron: '0 0 * * *'

	jobs:
	cuda:

	runs-on: ubuntu-latest
	strategy:
	max-parallel: 4
	matrix:
	python-version: [3.8]

	steps:
	- uses: actions/checkout@v1
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v1
	with:
	python-version: ${{ matrix.python-version }}
	- name: Fetch submodules
	run: git submodule update --init
	- name: Install cuda
	run: \|
	source ci/install_cuda.sh
	echo "CUDA_HOME=${CUDA_HOME}" >> $GITHUB_ENV
	echo "LD_LIBRARY_PATH=${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}" >> $GITHUB_ENV
	echo "PATH=${CUDA_HOME}/bin:$PATH" >> $GITHUB_ENV
	- name: Install dependencies
	run: ci/install_dependencies.sh
	- name: Install TorchANI
	run: \|
	echo $CUDA_HOME
	echo $LD_LIBRARY_PATH
	nvcc -V
	python setup.py install --cuaev --only-sm80
	- name: Run cuaev test
	run: pytest tests/test_cuaev.py -v

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