Add GitHub Actions workflow for PyPI publishing

.github/workflows/pypi.yml

@@ -0,0 +1,74 @@
+name: Publish PyPI
+
+on: push
+
+jobs:
+  build:
+    name: Build
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        package: [skala, microsoft-skala]
+
+    steps:
+    - uses: actions/checkout@v4
+      with:
+        persist-credentials: false
+
+    - name: Set up Python
+      uses: actions/setup-python@v5
+      with:
+        python-version: "3.11"
+
+    - name: Install pypa/build
+      run: >-
+        python3 -m
+        pip install
+        build
+        --user
+
+    - name: Replace pyproject.toml
+      if: ${{ matrix.package == 'microsoft-skala' }}
+      run: |
+        VERSION=$(python3 -c "from tomllib import load; print(load(open('pyproject.toml', 'rb'))['project']['version'])")
+        rm -r src/skala
+        mkdir -p src/microsoft_skala
+        echo "from skala import *" > src/microsoft_skala/__init__.py
+        touch src/microsoft_skala/py.typed
+        sed -e "s/@VERSION@/$VERSION/g" .github/workflows/pypi/microsoft-skala.toml > pyproject.toml
+        cat pyproject.toml
+
+    - name: Build a binary wheel and a source tarball
+      run: python3 -m build
+
+    - name: Store the distribution packages
+      uses: actions/upload-artifact@v4
+      with:
+        name: ${{ matrix.package }}-pkg
+        path: dist/
+
+  publish-to-pypi:
+    name: Publish to PyPI
+    if: startsWith(github.ref, 'refs/tags/')  # only publish to PyPI on tag pushes
+    needs:
+    - build
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        package: [skala, microsoft-skala]
+    environment:
+      name: pypi
+      url: https://pypi.org/p/${{ matrix.package }}
+    permissions:
+      id-token: write  # IMPORTANT: mandatory for trusted publishing
+
+    steps:
+    - name: Download all the dists
+      uses: actions/download-artifact@v4
+      with:
+        name: ${{ matrix.package }}-pkg
+        path: dist/
+    - name: Publish distribution to PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1

.github/workflows/pypi/microsoft-skala.toml

@@ -0,0 +1,23 @@
+[build-system]
+requires = ["setuptools"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "microsoft-skala"
+version = "@VERSION@"
+description = "Skala Exchange Correlation Functional"
+authors = []
+license-files = ["LICENSE.txt"]
+readme = "README.md"
+keywords = []
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "Development Status :: 5 - Production/Stable",
+]
+requires-python = ">=3.10"
+dependencies = [
+    "skala==@VERSION@",
+]
+urls.repository = "https://github.com/microsoft/skala"
+urls.documentation = "https://microsoft.github.io/skala"
+urls.homepage = "https://aka.ms/dft"

README.md

@@ -2,7 +2,7 @@
 
 [![Documentation](https://img.shields.io/badge/docs-microsoft.github.io%2Fskala-blue?logo=read-the-docs&logoColor=white)](https://microsoft.github.io/skala)
 [![Tests](https://img.shields.io/github/actions/workflow/status/microsoft/skala/test.yml?branch=main&logo=github&label=build)](https://github.com/microsoft/skala/actions/workflows/test.yml)
-[![PyPI](https://img.shields.io/pypi/v/microsoft-skala?logo=pypi&logoColor=white)](https://pypi.org/project/microsoft-skala/)
+[![PyPI](https://img.shields.io/pypi/v/skala?logo=pypi&logoColor=white)](https://pypi.org/project/skala/)
 [![Paper](https://img.shields.io/badge/arXiv-2506.14665-b31b1b?logo=arxiv&logoColor=white)](https://arxiv.org/abs/2506.14665)
 
 Skala is a neural network-based exchange-correlation functional for density functional theory (DFT), developed by Microsoft Research AI for Science. It leverages deep learning to predict exchange-correlation energies from electron density features, achieving chemical accuracy for atomization energies and strong performance on broad thermochemistry and kinetics benchmarks, all at a computational cost similar to semi-local DFT.
@@ -15,7 +15,7 @@ Learn more about Skala in our [ArXiv paper](https://arxiv.org/abs/2506.14665).
 
 This repository contains three main components:
 
-1. The Python package `microsoft-skala`, which is also distributed [on PyPI](https://pypi.org/project/microsoft-skala/) and contains a Pytorch implementation of the Skala model, its hookups to quantum chemistry packages [PySCF](https://pyscf.org/) and [ASE](https://ase-lib.org/), and an independent client library for the Skala model served [in Azure AI Foundry](https://ai.azure.com/catalog/models/Skala).
+1. The Python package `skala`, which is also distributed [on PyPI](https://pypi.org/project/skala/) and contains a Pytorch implementation of the Skala model, its hookups to quantum chemistry packages [PySCF](https://pyscf.org/) and [ASE](https://ase-lib.org/), and an independent client library for the Skala model served [in Azure AI Foundry](https://ai.azure.com/catalog/models/Skala).
 2. A development version of the CPU/GPU C++ library for XC functionals [GauXC](https://github.com/wavefunction91/GauXC/tree/skala) with an add-on supporting Pytorch-based functionals like Skala. GauXC is part of the stack that serves Skala in Azure AI Foundry and can be used to integrate Skala into other third-party DFT codes.
 3. An example of using Skala in C++ CPU applications through LibTorch, see [`examples/cpp/cpp_integration`](examples/cpp/cpp_integration).
 
@@ -27,7 +27,7 @@ Install using Pip:
 
 ```bash
 pip install torch --index-url https://download.pytorch.org/whl/cpu  # unless you already have GPU Pytorch for something else
-pip install microsoft-skala
+pip install skala
 ```
 
 Run an SCF calculation with Skala for a hydrogen molecule:
@@ -52,7 +52,7 @@ Install using Pip:
 cu_version=128 #or 126 or 130 depending on your CUDA version
 pip install torch cupy --extra-index-url "https://download.pytorch.org/whl/cu${cu_version}"
 pip install --no-deps "gpu4pyscf-cuda${cu_version:0:2}x>=1.0,<2" "gpu4pyscf-libxc-cuda${cu_version:0:2}x>=0.4,<1"
-pip install microsoft-skala
+pip install skala
 ```
 Run an SCF calculation with Skala for a hydrogen molecule on GPU:
 

pyproject.toml

@@ -3,7 +3,7 @@ requires = ["setuptools"]
 build-backend = "setuptools.build_meta"
 
 [project]
-name = "microsoft-skala"
+name = "skala"
 version = "1.1.1"
 description = "Skala Exchange Correlation Functional"
 authors = []
@@ -41,6 +41,8 @@ optional-dependencies.doc = [
 ]
 
 urls.repository = "https://github.com/microsoft/skala"
+urls.documentation = "https://microsoft.github.io/skala"
+urls.homepage = "https://aka.ms/dft"
 
 [tool.ruff]
 target-version = "py311"