pr_check.yml

name: Deploy and test ersilia on PR

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

permissions:
  contents: read

jobs:
  build:
    runs-on: ubuntu-latest
    defaults:
      run:
        shell: bash -el {0}
    steps:
      - uses: actions/checkout@11bd71901bbe5b1630ceea73d27597364c9af683 # pin@v3.5.3
      - uses: conda-incubator/setup-miniconda@v3
        with:
          auto-update-conda: true
          python-version: "3.10.10"

      - name: Install dependencies
        run: |
          conda init
          conda install git-lfs -c conda-forge
          git-lfs install
          conda install gh -c conda-forge

      - name: Install Ersilia
        run: |
          python --version
          echo "After conda init"
          conda init
          python -m pip install -e .[test]

      - name: Run Ruff
        run: ruff check --output-format=github .
      
      - name: Hub catalog
        run: |
          ersilia catalog --hub

      - name: Fetch model from GitHub
        run: |
          ersilia -v fetch molecular-weight --from_github
          echo "Serving molecular-weight model."
          ersilia serve molecular-weight --track
          ersilia info
          ersilia run -i "CC(=O)OC1=CC=CC=C1C(=O)O" | grep "180.15899"
          ersilia close

      - name: Fetch model from S3
        run: |
          ersilia -v fetch molecular-weight --from_s3
          echo "Serving molecular-weight model."
          ersilia serve molecular-weight --track
          ersilia info
          ersilia run -i "CC(=O)OC1=CC=CC=C1C(=O)O" | grep "180.15899"
          ersilia close

      - name: Fetch model from DockerHub
        run: |
          ersilia -v fetch molecular-weight --from_dockerhub
          echo "Serving molecular-weight model." --track
          ersilia serve molecular-weight
          ersilia info
          ersilia run -i "CC(=O)OC1=CC=CC=C1C(=O)O" | grep "180.15899"
          ersilia close

      - name: Local catalog
        run: |
          ersilia catalog --local