merge qmmm (#218) #489

	# This workflow will install Python dependencies, run tests and lint with a single version of Python
	# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python

	name: self hosted CI

	on:
	push:
	branches: [ "master" ]
	pull_request:
	branches: [ "master" ]

	permissions:
	contents: read

	jobs:
	build:

	runs-on: self-hosted

	steps:
	- uses: actions/checkout@v3
	- name: Install dependencies
	run: \|
	pip3 config set global.index-url https://pypi.tuna.tsinghua.edu.cn/simple
	python3 -m pip install --upgrade pip
	pip3 install flake8 pytest coverage pytest-cov pyscf-dispersion
	pip3 install pyscf --upgrade
	pip3 install numpy --upgrade
	pip3 install h5py --upgrade
	pip3 install gpu4pyscf-libxc-cuda12x --upgrade
	pip3 install cupy-cuda12x --upgrade
	git config --global core.compression 9
	- name: Build GPU4PySCF
	run: \|
	export CUDA_HOME=/usr/local/cuda
	export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBXC=OFF -DCUDA_ARCHITECTURES=70-real -DBUILD_CUTLASS=ON"
	sh build.sh
	- name: Test with pytest
	run: \|
	echo $GITHUB_WORKSPACE
	export PYTHONPATH="${PYTHONPATH}:$(pwd)"
	pytest -m "not smoke" --cov=$GITHUB_WORKSPACE

Provide feedback