From 8143abbf4e1ffe6395c2f7062fdba1ad505b853a Mon Sep 17 00:00:00 2001 From: rvandenberg_microsoft Date: Mon, 9 Feb 2026 16:52:48 +0100 Subject: [PATCH 1/3] Update ReadMe: restructure what's in here section and make GPU4PySCF availability more explicit. --- README.md | 33 +++++++++++++++++++++++---------- 1 file changed, 23 insertions(+), 10 deletions(-) diff --git a/README.md b/README.md index 190b2b0..e48122c 100644 --- a/README.md +++ b/README.md @@ -13,20 +13,29 @@ Learn more about Skala in our [ArXiv paper](https://arxiv.org/abs/2506.14665). ## What's in here -This repository contains three main components: +This repository contains two main components: -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). +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/), [GPU4PySCF](https://pyscf.org/user/gpu.html) and [ASE](https://ase-lib.org/). +2. An example of using Skala in C++ CPU applications through LibTorch, see [`examples/cpp/cpp_integration`](examples/cpp/cpp_integration). -All information below relates to the Python package, the development version of GauXC including its license and other information can be found in the [`skala` branch of the GauXC repository](https://github.com/wavefunction91/GauXC/tree/skala). -## Getting started +### Skala in Azure AI Foundry + +The Skala model is also served on [Azure AI Foundry](https://ai.azure.com/catalog/models/Skala). + +### GauXC development version for PyTorch-based functionals like Skala + +[GauXC](https://github.com/wavefunction91/GauXC) is a CPU/GPU C++ library for XC functionals. A development version with an add-on supporting PyTorch-based functionals like Skala is available in the [`skala` branch of the GauXC repository](https://github.com/wavefunction91/GauXC/tree/skala). GauXC is part of the stack that serves Skala in [Azure AI Foundry](https://ai.azure.com/catalog/models/Skala) and can be used to integrate Skala into other third-party DFT codes. + +## Getting started: PySCF (CPU) + +All information below relates to the Python package `skala`. Install using Pip: ```bash -pip install torch --index-url https://download.pytorch.org/whl/cpu # unless you already have GPU Pytorch for something else +# Install CPU-only PyTorch (skip if you already have CPU or GPU-enabled PyTorch installed) +pip install torch --index-url https://download.pytorch.org/whl/cpu pip install skala ``` @@ -49,11 +58,10 @@ mol = gto.M( ks = SkalaKS(mol, xc="skala") ks.kernel() ``` -Go to [microsoft.github.io/skala](https://microsoft.github.io/skala) for a more detailed installation guide and further examples of how to use Skala functional with PySCF and ASE and in [Azure Foundry](https://ai.azure.com/catalog/models/Skala). -## Getting started (GPU support via Mamba, includes CUDA toolkit, Torch, CuPy) +## Getting started: GPU4PySCF (GPU) -Supports CUDA version 11, 12 or 13. You can find the most recent CUDA version that is supported on your system using `nvidia-smi`. +These instructions use Mamba and pip to install CUDA toolkit, Torch, and CuPy. Supports CUDA version 11, 12 or 13. You can find the most recent CUDA version that is supported on your system using `nvidia-smi`. ```bash cu_version=12 #or 11 or 13 depending on your CUDA version @@ -75,6 +83,11 @@ mol = gto.M( ks = SkalaKS(mol, xc="skala") ks.kernel() ``` +The current header "## Further documentation" is generic. I'd suggest: + +## Documentation and examples + +Go to [microsoft.github.io/skala](https://microsoft.github.io/skala) for a more detailed installation guide and further examples of how to use Skala functional with PySCF, GPU4PySCF and ASE and in [Azure AI Foundry](https://ai.azure.com/catalog/models/Skala). ## Project information From 5257a266bf299db2c439f4eb45febda1afee9cc8 Mon Sep 17 00:00:00 2001 From: riannevdberg Date: Tue, 10 Feb 2026 11:06:57 +0100 Subject: [PATCH 2/3] remove copilot comments and fix a few typos. --- README.md | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index e48122c..31c3199 100644 --- a/README.md +++ b/README.md @@ -61,7 +61,7 @@ ks.kernel() ## Getting started: GPU4PySCF (GPU) -These instructions use Mamba and pip to install CUDA toolkit, Torch, and CuPy. Supports CUDA version 11, 12 or 13. You can find the most recent CUDA version that is supported on your system using `nvidia-smi`. +These instructions use Mamba and pip to install CUDA toolkit, Torch, and CuPy. It supports CUDA version 11, 12 or 13. You can find the most recent CUDA version that is supported on your system using `nvidia-smi`. ```bash cu_version=12 #or 11 or 13 depending on your CUDA version @@ -83,11 +83,10 @@ mol = gto.M( ks = SkalaKS(mol, xc="skala") ks.kernel() ``` -The current header "## Further documentation" is generic. I'd suggest: ## Documentation and examples -Go to [microsoft.github.io/skala](https://microsoft.github.io/skala) for a more detailed installation guide and further examples of how to use Skala functional with PySCF, GPU4PySCF and ASE and in [Azure AI Foundry](https://ai.azure.com/catalog/models/Skala). +Go to [microsoft.github.io/skala](https://microsoft.github.io/skala) for a more detailed installation guide and further examples of how to use the Skala functional with PySCF, GPU4PySCF and ASE and in [Azure AI Foundry](https://ai.azure.com/catalog/models/Skala). ## Project information From 8a8c8359badef457ebab0ffe9bcabb9943d1a5f1 Mon Sep 17 00:00:00 2001 From: Rianne van den Berg Date: Wed, 11 Feb 2026 11:48:47 +0100 Subject: [PATCH 3/3] Update README.md Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com> --- README.md | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 31c3199..de86f33 100644 --- a/README.md +++ b/README.md @@ -25,7 +25,10 @@ The Skala model is also served on [Azure AI Foundry](https://ai.azure.com/catalo ### GauXC development version for PyTorch-based functionals like Skala -[GauXC](https://github.com/wavefunction91/GauXC) is a CPU/GPU C++ library for XC functionals. A development version with an add-on supporting PyTorch-based functionals like Skala is available in the [`skala` branch of the GauXC repository](https://github.com/wavefunction91/GauXC/tree/skala). GauXC is part of the stack that serves Skala in [Azure AI Foundry](https://ai.azure.com/catalog/models/Skala) and can be used to integrate Skala into other third-party DFT codes. +[GauXC](https://github.com/wavefunction91/GauXC) is a CPU/GPU C++ library for XC functionals. +A development version with an add-on supporting PyTorch-based functionals like Skala is available in the [`skala` branch of the GauXC repository](https://github.com/wavefunction91/GauXC/tree/skala). +GauXC is part of the stack that serves Skala in [Azure AI Foundry](https://ai.azure.com/catalog/models/Skala) and can be used to integrate Skala into other third-party DFT codes. +For detailed documentation on using GauXC visit the [Skala integration guide](https://microsoft.github.io/skala/gauxc). ## Getting started: PySCF (CPU)