From 16c8855c2b9e97a182a1539e91cf395a38d9fce8 Mon Sep 17 00:00:00 2001
From: Ralf Meyer <meyer.ralf@yahoo.com>
Date: Fri, 10 Nov 2023 17:05:02 -0500
Subject: [PATCH 1/2] Initial commit of upload to pypi functionality

---
 .github/workflows/build.yaml | 55 ++++++++++++++++++++++++++++++++++++
 1 file changed, 55 insertions(+)
 create mode 100644 .github/workflows/build.yaml

diff --git a/.github/workflows/build.yaml b/.github/workflows/build.yaml
new file mode 100644
index 00000000..6f7b54db
--- /dev/null
+++ b/.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/

From e8f52e259d49173ed01c5bac4af3e7e777322041 Mon Sep 17 00:00:00 2001
From: Ralf Meyer <meyer.ralf@yahoo.com>
Date: Fri, 10 Nov 2023 17:09:10 -0500
Subject: [PATCH 2/2] Fix test badge

---
 README.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/README.md b/README.md
index ec92c459..7f3e2dbd 100644
--- a/README.md
+++ b/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)