Merge pull request #345 from FAIRmat-NFDI/check-nomad-requirements

Add workflow for checking against NOMAD dependencies

Author: lukaspie

.github/workflows/nomad-requirements.yml

@@ -0,0 +1,54 @@
+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'
+
+jobs:
+  validate_dependencies:
+    runs-on: ubuntu-latest
+
+    steps:
+    - name: Checkout pynxtools
+      uses: actions/checkout@v2
+
+    - 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]\+\(\.[0-9]\+\)\{0,2\}|pynxtools\[convert\]@git+https://github.com/FAIRmat-NFDI/pynxtools.git@${{ github.head_ref }}|' pyproject.toml
+
+    - name: Set up Python
+      uses: actions/setup-python@v2
+      with:
+        python-version: '3.9'
+
+    - 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 -p 3.9 --annotation-style=line --extra=infrastructure --extra=parsing --output-file=requirements.txt dependencies/nomad-dos-fingerprints/pyproject.toml dependencies/parsers/eelsdb/pyproject.toml pyproject.toml
+        uv pip compile -p 3.9 --annotation-style=line --extra=dev --extra=infrastructure --extra=parsing --output-file=requirements-dev.txt requirements.txt pyproject.toml
+
+    - name: Install NOMAD dependencies with pynxtools from current branch
+      working-directory: ./nomad
+      run: |
+        uv pip install --system -r requirements.txt
+        uv pip install --system -r requirements-dev.txt
+      env:
+        PYTHONPATH: ""  # Ensure no pre-installed packages interfere with the test