pypi release

.github/workflows/ci.yml

@@ -48,9 +48,9 @@ jobs:
       run: |
         pip install --upgrade pip
         pip install -e .[testing]
-        pip install git+https://kmlefran:[email protected]/kmlefran/subproptools
+        pip install subproptools
         pip install aiida-submission-controller
-        pip install git+https://kmlefran:[email protected]/kmlefran/group_decomposition
+        pip install group_decomposition
 
     - name: Run test suite
       env:
@@ -128,8 +128,8 @@ jobs:
       run: |
         pip install --upgrade pip
         pip install -e .[docs]
-        pip install git+https://kmlefran:[email protected]/kmlefran/subproptools
-        pip install git+https://kmlefran:[email protected]/kmlefran/group_decomposition
+        pip install subproptools
+        pip install group_decomposition
         pip install pymatgen
     - name: Build docs
       run: cd docs && make

.github/workflows/publish-on-pypi.yml

@@ -1,33 +1,117 @@
-name: Publish on PyPI
+name: Publish Python 🐍 distribution 📦 to PyPI and TestPyPI
 
-on:
-  push:
-    tags:
-      # After vMajor.Minor.Patch _anything_ is allowed (without "/") !
-      - v[0-9]+.[0-9]+.[0-9]+*
+on: push
 
 jobs:
-  publish:
+  build:
+    name: Build distribution 📦
     runs-on: ubuntu-latest
-    if: github.repository == 'kmlefran/aiida-aimall' && startsWith(github.ref, 'refs/tags/v')
 
     steps:
-    - name: Checkout repository
-      uses: actions/checkout@v2
+    - uses: actions/checkout@v4
+    - name: Set up Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: "3.x"
+    - name: Install pypa/build
+      run: >-
+        python3 -m
+        pip install
+        build
+        --user
+    - name: Build a binary wheel and a source tarball
+      run: python3 -m build
+    - name: Store the distribution packages
+      uses: actions/upload-artifact@v3
+      with:
+        name: python-package-distributions
+        path: dist/
 
-    - name: Set up Python 3.11
-      uses: actions/setup-python@v1
+  publish-to-pypi:
+    name: >-
+      Publish Python 🐍 distribution 📦 to PyPI
+    if: startsWith(github.ref, 'refs/tags/')  # only publish to PyPI on tag pushes
+    needs:
+    - build
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/aiida-aimall  # Replace <package-name> with your PyPI project name
+    permissions:
+      id-token: write  # IMPORTANT: mandatory for trusted publishing
+
+    steps:
+    - name: Download all the dists
+      uses: actions/download-artifact@v3
       with:
-        python-version: '3.11'
+        name: python-package-distributions
+        path: dist/
+    - name: Publish distribution 📦 to PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1
 
-    - name: Install flit
-      run: |
-        python -m pip install --upgrade pip
-        python -m pip install flit~=3.4
+  github-release:
+    name: >-
+      Sign the Python 🐍 distribution 📦 with Sigstore
+      and upload them to GitHub Release
+    needs:
+    - publish-to-pypi
+    runs-on: ubuntu-latest
+
+    permissions:
+      contents: write  # IMPORTANT: mandatory for making GitHub Releases
+      id-token: write  # IMPORTANT: mandatory for sigstore
 
-    - name: Build and publish
-      run: |
-        flit publish
+    steps:
+    - name: Download all the dists
+      uses: actions/download-artifact@v3
+      with:
+        name: python-package-distributions
+        path: dist/
+    - name: Sign the dists with Sigstore
+      uses: sigstore/[email protected]
+      with:
+        inputs: >-
+          ./dist/*.tar.gz
+          ./dist/*.whl
+    - name: Create GitHub Release
       env:
-        FLIT_USERNAME: __token__
-        FLIT_PASSWORD:  ${{ secrets.pypi_token }}
+        GITHUB_TOKEN: ${{ github.token }}
+      run: >-
+        gh release create
+        '${{ github.ref_name }}'
+        --repo '${{ github.repository }}'
+        --notes ""
+    - name: Upload artifact signatures to GitHub Release
+      env:
+        GITHUB_TOKEN: ${{ github.token }}
+      # Upload to GitHub Release using the `gh` CLI.
+      # `dist/` contains the built packages, and the
+      # sigstore-produced signatures and certificates.
+      run: >-
+        gh release upload
+        '${{ github.ref_name }}' dist/**
+        --repo '${{ github.repository }}'
+
+  publish-to-testpypi:
+    name: Publish Python 🐍 distribution 📦 to TestPyPI
+    needs:
+    - build
+    runs-on: ubuntu-latest
+
+    environment:
+      name: testpypi
+      url: https://test.pypi.org/p/aiida-aimall
+
+    permissions:
+      id-token: write  # IMPORTANT: mandatory for trusted publishing
+
+    steps:
+    - name: Download all the dists
+      uses: actions/download-artifact@v3
+      with:
+        name: python-package-distributions
+        path: dist/
+    - name: Publish distribution 📦 to TestPyPI
+      uses: pypa/gh-action-pypi-publish@release/v1
+      with:
+        repository-url: https://test.pypi.org/legacy/

README.md

@@ -3,6 +3,14 @@
 [![Docs status][docs-badge]][docs-link]
 [![PyPI version][pypi-badge]][pypi-link]
 
+# Copyright notice
+
+This repository contains modified versions of the calculations and parsers presented in [Aiida-Gaussian](https://github.com/nanotech-empa/aiida-gaussian). Copyright (c) 2020 Kristjan Eimre. The modifications basically amount to adding the wfx file to the retrieved nodes and adding some groups/extras to calculation output.
+
+Also, the (incomplete) testing framework is heavily influenced by the infrastructure presented in [aiida-quantumespresso](https://github.com/aiidateam/aiida-quantumespresso).  Copyright (c), 2015-2020, ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
+(Theory and Simulation of Materials (THEOS) and National Centre for
+Computational Design and Discovery of Novel Materials (NCCR MARVEL))
+
 # aiida-aimall
 
 A plugin to interface AIMAll with AiiDA