docker.yml

name: Build and Publish Docker

on:
  push:
    branches:
    - main

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/set-swap-space@v1.0
        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/*