Merge pull request #189 from hjkgrp/pytest-pip

Workflow to upload to test.pypi

.github/workflows/build.yaml

@@ -0,0 +1,55 @@
+name: Publish Python 🐍 distribution 📦 to PyPI and TestPyPI
+# This follows https://packaging.python.org/en/latest/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/
+
+on:
+  push:
+    branches:
+      - "master"
+
+jobs:
+  build:
+    name: Build distribution 📦
+    runs-on: ubuntu-latest
+
+    steps:
+    - 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/
+  publish-to-testpypi:
+    name: Publish Python 🐍 distribution 📦 to TestPyPI
+    needs:
+    - build
+    runs-on: ubuntu-latest
+
+    environment:
+      name: testpypi
+      url: https://test.pypi.org/p/molSimplify
+
+    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

@@ -1,5 +1,5 @@
 ![](./molSimplify/icons/logo.png)
-[![CI](https://github.com/hjkgrp/molSimplify/actions/workflows/CI.yaml/badge.svg)](https://github.com/hjkgrp/molSimplify/actions/workflows/CI.yaml)
+[![Pytest](https://github.com/hjkgrp/molSimplify/actions/workflows/pytest.yaml/badge.svg)](https://github.com/hjkgrp/molSimplify/actions/workflows/pytest.yaml)
 [![Documentation Status](https://readthedocs.org/projects/molsimplify/badge/?version=latest)](http://molsimplify.readthedocs.io/?badge=latest)
 [![Linter](https://github.com/hjkgrp/molSimplify/actions/workflows/python-linter.yaml/badge.svg)](https://github.com/hjkgrp/molSimplify/actions/workflows/python-linter.yaml)