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
    steps:
      - uses: actions/checkout@8ade135a41bc03ea155e62e844d188df1ea18608 # pin@v3.5.3

      - name: Add conda to system path
        run: echo $CONDA/bin >> $GITHUB_PATH

      - name: Set Python to 3.10.10
        run:
         conda install -y python=3.10.10 
      
      - name: Source conda
        run: source $CONDA/etc/profile.d/conda.sh

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

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

      - name: Hub catalog
        run: |
          ersilia catalog

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

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

      - name: Fetch model from DockerHub
        run: |
          source activate
          ersilia -v fetch molecular-weight --from_dockerhub
          echo "Serving molecular-weight model."
          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