build

file structure #773

	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):$PATH
	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install flake8 pytest Cython
	pip install torch==1.12.0 torch-scatter==2.0.9 torch-sparse==0.6.15 torch-cluster==1.6.0 torch-spline-conv==1.2.1 torch-geometric==2.1.0.post1 -f https://data.pyg.org/whl/torch-1.12.0+cpu.html
	pip install tensorflow
	pip install dgl
	if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
	- name: Test with pytest
	run: \|
	export PATH=$(pwd):$PATH
	pip install -r requirements.txt
	pip install coverage
	coverage run --source proteinshake -m pytest
	coverage report -m
	coverage xml
	- name: Upload Coverage
	uses: codecov/codecov-action@v2
	with:
	token: ${{ secrets.CODECOV_TOKEN }}
	files: coverage.xml
	flags: pytest
	name: proteinshake
	fail_ci_if_error: true
	verbose: true

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