add cddir in next run #133

	name: Build and Publish Docker

	on:
	push:
	branches:
	- main
	- fix_docker

	jobs:
	docker:
	runs-on: ubuntu-latest
	steps:
	-
	name: Checkout
	uses: actions/checkout@v3
	-
	name: Set up QEMU
	uses: docker/setup-qemu-action@v2
	-
	name: Set up Docker Buildx
	uses: docker/setup-buildx-action@v2
	-
	name: Login to DockerHub
	uses: docker/login-action@v2
	with:
	username: ${{ secrets.DOCKERHUB_USERNAME }}
	password: ${{ secrets.DOCKERHUB_TOKEN }}
	-
	name: Free Disk Space (Ubuntu)
	uses: jlumbroso/free-disk-space@main
	with:
	# this might remove tools that are actually needed,
	# if set to "true" but frees about 6 GB
	tool-cache: false

	# all of these default to true, but feel free to set to
	# "false" if necessary for your workflow
	android: true
	dotnet: true
	haskell: true
	large-packages: true
	docker-images: false
	swap-storage: false
	-
	name: Set up swap space
	uses: pierotofy/[email protected]
	with:
	swap-size-gb: 10
	-
	name: Build and push with rdma
	uses: docker/build-push-action@v3
	with:
	context: ./unimol/docker/
	push: true
	tags: dptechnology/unimol:latest-pytorch1.11.0-cuda11.3

	publish_package:
	name: Publish package
	needs: [docker]

	runs-on: ubuntu-latest
	steps:
	- uses: actions/checkout@v3

	- uses: actions/setup-python@v4
	with:
	python-version: '3.10'

	- name: Build core package
	env:
	FLASH_ATTENTION_SKIP_CUDA_BUILD: "TRUE"
	run: \|
	pip install setuptools wheel twine
	cd unimol_tools
	python setup.py sdist --dist-dir=dist

	- name: Deploy
	env:
	TWINE_USERNAME: "__token__"
	TWINE_PASSWORD: ${{ secrets.PYPI_TOKEN }}
	run: \|
	cd unimol_tools
	python -m twine upload dist/*

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