build

Revert "removed graph jastrow" #554

	name: build

	on: [push]

	jobs:
	build:
	name: build and test
	runs-on: ubuntu-latest

	strategy:
	fail-fast: false
	matrix:
	version: [3.8,3.9]

	steps:
	- name: Cancel Previous Runs
	uses: styfle/[email protected]
	with:
	access_token: ${{ github.token }}
	- uses: actions/checkout@v4
	- name: Setup conda
	uses: s-weigand/setup-conda@v1
	with:
	update-conda: true
	python-version: ${{ matrix.version }}
	conda-channels: anaconda
	- name: Install essential
	run: \|
	sudo apt update
	sudo apt install build-essential pandoc
	- name: Install conda packages
	run: \|
	conda install -c anaconda cmake
	conda install rdkit mpi4py h5py pytorch==2.0.0 torchvision==0.15.0 cpuonly -c pytorch -c conda-forge
	conda install -c conda-forge libstdcxx-ng
	conda install -c anaconda gxx_linux-64

	- name: Install the package
	run: python -m pip install .[test,hpc,doc]
	env:
	CONDA_PREFIX: /usr/share/miniconda

	# - name: Test with multithreading
	# env:
	# CONDA_PREFIX: /usr/share/miniconda
	# run: mpirun -np 2 coverage run -m pytest tests_hvd

	- name: Test with single thread
	env:
	CONDA_PREFIX: /usr/share/miniconda
	run: coverage run -m pytest tests

	- name: Combine all coverage results
	run: coverage combine

	- run: coverage report

	- name: Coveralls Parallel
	run: coveralls --service=github
	env:
	GITHUB_TOKEN: ${{ secrets.github_token }}
	COVERALLS_FLAG_NAME: python-${{ matrix.version }}
	COVERALLS_PARALLEL: true

	finish:
	needs: build
	runs-on: ubuntu-latest
	steps:
	- name: Coveralls Finished
	uses: coverallsapp/github-action@master
	with:
	github-token: ${{ secrets.github_token }}
	parallel-finished: true

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