Added python3.10 and python3.11

.github/workflows/actions.yml

@@ -9,46 +9,43 @@ permissions:
   checks: write
   pull-requests: write
 
+env:
+  UV_SYSTEM_PYTHON: true
+
 jobs:
   install-and-test:
     runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python_version: ["3.9", "3.10", "3.11"]
     steps:
     - uses: actions/checkout@v4
-    - name: Set up Python 3.9
+    - name: Set up Python ${{matrix.python_version}}
       uses: actions/setup-python@v5
       with:
-        python-version: 3.9
+        python-version: ${{matrix.python_version}}
+    - name: Install uv
+      run: |
+        curl -LsSf https://astral.sh/uv/install.sh | sh
     - name: Install dependencies
       run: |
         pip install --upgrade pip
-        pip install uv
-        uv pip install -e '.[dev]' --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple --system
-        uv pip install coveralls --system
+        uv pip install -e '.[dev]'
     - name: mypy
       run: |
         python -m mypy --ignore-missing-imports --follow-imports=silent --no-strict-optional src/nomad_parser_wannier90/schema_packages src/nomad_parser_wannier90/parsers tests
-    - name: Build coverage file
-      run: |
-        pytest --junitxml=pytest.xml --cov-report=term-missing:skip-covered --cov=src tests | tee pytest-coverage.txt
-    - name: Pytest coverage comment
-      uses: MishaKav/pytest-coverage-comment@main
-      with:
-        pytest-coverage-path: pytest-coverage.txt
-        junitxml-path: pytest.xml
-    - name: Submit to coveralls
-      continue-on-error: true
-      env:
-        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+    - name: Test with pytest
       run: |
-        coveralls --service=github
+        python -m pytest -sv tests
   build-and-install:
     runs-on: ubuntu-latest
     steps:
     - uses: actions/checkout@v4
-    - name: Set up Python 3.9
+    - name: Set up Python 3.11
       uses: actions/setup-python@v5
       with:
-        python-version: 3.9
+        python-version: 3.11
     - name: Build the package
       run: |
         pip install uv

.github/workflows/coveralls.yml

@@ -0,0 +1,44 @@
+name: Testing with coveralls Report
+on: [push]
+
+# https://docs.github.com/en/actions/using-jobs/assigning-permissions-to-jobs
+# `contents` is for permission to the contents of the repository.
+# `pull-requests` is for permission to pull request
+permissions:
+  contents: write
+  checks: write
+  pull-requests: write
+
+env:
+  UV_SYSTEM_PYTHON: true
+
+jobs:
+  coveralls-test:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python 3.11
+      uses: actions/setup-python@v5
+      with:
+        python-version: 3.11
+    - name: Install uv
+      run: |
+        curl -LsSf https://astral.sh/uv/install.sh | sh
+    - name: Install dependencies
+      run: |
+        uv pip install -e '.[dev]'
+        uv pip install coveralls
+    - name: Build coverage file
+      run: |
+        pytest --junitxml=pytest.xml --cov-report=term-missing:skip-covered --cov=src tests | tee pytest-coverage.txt
+    - name: Pytest coverage comment
+      uses: MishaKav/pytest-coverage-comment@main
+      with:
+        pytest-coverage-path: pytest-coverage.txt
+        junitxml-path: pytest.xml
+    - name: Submit to coveralls
+      continue-on-error: true
+      env:
+        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+      run: |
+        coveralls --service=github

.github/workflows/publish.yml

@@ -15,27 +15,27 @@ on:
 permissions:
   contents: read
 
+env:
+  UV_SYSTEM_PYTHON: true
+
 jobs:
   deploy:
-
     runs-on: ubuntu-latest
-
     steps:
-    - uses: actions/checkout@v3
-
-    - name: Set up Python 3.9
-      uses: actions/setup-python@v3
+    - uses: actions/checkout@v4
+    - name: Set up Python 3.11
+      uses: actions/setup-python@v5
       with:
-        python-version: '3.9'
-
+        python-version: 3.11
+    - name: Install uv
+      run: |
+        curl -LsSf https://astral.sh/uv/install.sh | sh
     - name: Install dependencies
       run: |
         pip install --upgrade pip
-        pip install build
-
+        uv pip install build
     - name: Build package
       run: python -m build
-
     - name: Publish package to PyPI
       uses: pypa/gh-action-pypi-publish@release/v1
       with:

README.md

@@ -9,14 +9,18 @@ This is a plugin for [NOMAD](https://nomad-lab.eu) which contains the parser and
 
 ## Getting started
 
-`nomad-parser-wannier90` can be installed as a PyPI package using `pip`. We require features from the `nomad-lab` package which are not publicly available in PyPI, so an extra flag `--index-url` needs to be specified when pip installing this package:
+`nomad-parser-wannier90` can be installed as a PyPI package using `pip`:
+
+> [!WARNING]
+> Unfortunately, the current plugin mechanism is not supported by the latest nomad-lab version on PyPI and therefore an index url pointing to the NOMAD Gitlab registry needs to be added.
+
 ```sh
 pip install nomad-parser-wannier90 --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple
 ```
 
 ## Development
 
-If you want to develop locally this package, clone the project and in the workspace folder, create a virtual environment (note this project uses Python 3.9):
+If you want to develop locally this package, clone the project and in the workspace folder, create a virtual environment (you can use Python 3.9, 3.10, or 3.11):
 ```sh
 git clone https://github.com/nomad-coe/nomad-parser-wannier90.git
 cd nomad-parser-wannier90

pyproject.toml

@@ -8,6 +8,8 @@ classifiers = [
     "Operating System :: OS Independent",
     "Programming Language :: Python",
     "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
     "License :: OSI Approved :: Apache Software License",
 ]
 name = "nomad-parser-wannier90"