nomad-requirements.yml

name: NOMAD dependencies compatibility

on:
  push:
    branches:
      - master
  pull_request:
    branches:
      - master
    # Run workflow only when there are changes in pyproject.toml or dev-requirements.txt
    # paths:
    #   - 'pyproject.toml'
    #   - 'dev-requirements.txt'

env:
  UV_SYSTEM_PYTHON: true

jobs:
  validate_dependencies:
    runs-on: ubuntu-latest

    steps:
    - name: Checkout pynxtools
      uses: actions/checkout@v4

    - name: Checkout NOMAD from GitLab
      run: |
        git clone --depth 1 --branch develop --recurse-submodules https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR.git nomad
        git submodule update --init --recursive --depth 1

    - name: Replace pynxtools dependency in NOMAD pyproject.toml
      working-directory: ./nomad
      run: |
        sed -i 's|pynxtools\[convert\]==[0-9]\+\(\.[0-9]\+\)\+\([0-9]\)|pynxtools\[convert\]@git+https://github.com/FAIRmat-NFDI/pynxtools.git@${{ github.head_ref || github.ref_name }} |' default_plugins.txt
    - name: Set up Python
      uses: actions/setup-python@v5
      with:
        python-version: '3.11'

    - name: Install uv
      run: |
        curl -LsSf https://astral.sh/uv/install.sh | sh

    - name: Generate (dev-)requirements.txt from modified pyproject.toml
      working-directory: ./nomad
      run: |
        uv pip compile --universal -p 3.11 --annotation-style=line --extra=infrastructure --extra=parsing --output-file=requirements.txt pyproject.toml
        uv pip compile --universal -p 3.11 --annotation-style=line --extra=dev --extra=infrastructure --extra=parsing --output-file=requirements-dev.txt requirements.txt pyproject.toml
        uv pip compile --universal -p 3.11 --annotation-style=line --output-file=requirements-plugins.txt --unsafe-package nomad-lab -c requirements-dev.txt default_plugins.txt

    - name: Install NOMAD dependencies with pynxtools from current branch
      working-directory: ./nomad
      run: |
        uv pip install -r requirements-plugins.txt
      env:
        PYTHONPATH: ""  # Ensure no pre-installed packages interfere with the test