build

adjust workflow reqs #6

	name: build

	on: [push]

	jobs:
	build:

	runs-on: ubuntu-latest
	strategy:
	matrix:
	python-version: ["3.8"]

	steps:
	- uses: actions/checkout@v3
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v3
	with:
	python-version: ${{ matrix.python-version }}
	- name: Install TMalign
	run: \|
	wget https://zhanggroup.org/TM-align/TMalign.cpp
	g++ -static -O3 -ffast-math -lm -o TMalign TMalign.cpp
	export PATH=$(pwd):$PATH
	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install flake8 pytest Cython
	pip install torch torch_geometric tensorflow dgl
	if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
	- name: Test with pytest
	run: \|
	export PATH=$(pwd):$PATH
	pip install -r requirements.txt
	pip install coverage
	coverage run --source proteinshake -m pytest
	coverage report -m
	coverage xml
	- name: Upload coverage reports to Codecov
	uses: codecov/[email protected]
	with:
	token: ${{ secrets.CODECOV_TOKEN }}
	slug: BorgwardtLab/proteinshake-v1

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