skala 1.0.0__tar.gz

skala-1.0.0/LICENSE.txt

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) Microsoft Corporation.
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

skala-1.0.0/PKG-INFO

@@ -0,0 +1,74 @@
+Metadata-Version: 2.4
+Name: skala
+Version: 1.0.0
+Summary: Skala Exchange Correlation Functional
+Project-URL: repository, https://github.com/microsoft/skala
+Classifier: Programming Language :: Python :: 3
+Classifier: Development Status :: 5 - Production/Stable
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE.txt
+Requires-Dist: microsoft-skala==1.0.0
+Dynamic: license-file
+
+# Skala: Accurate and scalable exchange-correlation with deep learning
+
+[![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/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.
+
+Trained on a large, diverse dataset—including coupled cluster atomization energies and public benchmarks—Skala uses scalable message passing and local layers to learn both local and non-local effects. The model has about 276,000 parameters and matches the accuracy of leading hybrid functionals.
+
+Learn more about Skala in our [ArXiv paper](https://arxiv.org/abs/2506.14665).
+
+## What's in here
+
+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) 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.
+
+All information below relates to the Python package, the development version of GauXC including its license and other information can be found in [`third_party/gauxc`](https://github.com/microsoft/skala/tree/main/third_party/gauxc).
+
+## Getting started
+
+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 skala
+```
+
+Run an SCF calculation with Skala for a hydrogen molecule:
+
+```python
+from pyscf import gto
+from skala.pyscf import SkalaKS
+
+mol = gto.M(
+    atom="""H 0 0 0; H 0 0 1.4""",
+    basis="def2-tzvp",
+)
+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).
+
+## Project information
+
+See the following files for more information about contributing, reporting issues, and the code of conduct:
+
+- [`CONTRIBUTING.md`](CONTRIBUTING.md)
+- [`LICENSE.txt`](LICENSE.txt)
+- [`SECURITY.md`](SECURITY.md)
+
+## Trademarks
+
+This project may contain trademarks or logos for projects, products, or services.
+Authorized use of Microsoft trademarks or logos is subject to and must follow [Microsoft's Trademark & Brand Guidelines](https://www.microsoft.com/en-us/legal/intellectualproperty/trademarks/usage/general).
+Use of Microsoft trademarks or logos in modified versions of this project must not cause confusion or imply Microsoft sponsorship.
+Any use of third-party trademarks or logos are subject to those third-party's policies.

skala-1.0.0/README.md

@@ -0,0 +1,61 @@
+# Skala: Accurate and scalable exchange-correlation with deep learning
+
+[![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/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.
+
+Trained on a large, diverse dataset—including coupled cluster atomization energies and public benchmarks—Skala uses scalable message passing and local layers to learn both local and non-local effects. The model has about 276,000 parameters and matches the accuracy of leading hybrid functionals.
+
+Learn more about Skala in our [ArXiv paper](https://arxiv.org/abs/2506.14665).
+
+## What's in here
+
+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) 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.
+
+All information below relates to the Python package, the development version of GauXC including its license and other information can be found in [`third_party/gauxc`](https://github.com/microsoft/skala/tree/main/third_party/gauxc).
+
+## Getting started
+
+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 skala
+```
+
+Run an SCF calculation with Skala for a hydrogen molecule:
+
+```python
+from pyscf import gto
+from skala.pyscf import SkalaKS
+
+mol = gto.M(
+    atom="""H 0 0 0; H 0 0 1.4""",
+    basis="def2-tzvp",
+)
+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).
+
+## Project information
+
+See the following files for more information about contributing, reporting issues, and the code of conduct:
+
+- [`CONTRIBUTING.md`](CONTRIBUTING.md)
+- [`LICENSE.txt`](LICENSE.txt)
+- [`SECURITY.md`](SECURITY.md)
+
+## Trademarks
+
+This project may contain trademarks or logos for projects, products, or services.
+Authorized use of Microsoft trademarks or logos is subject to and must follow [Microsoft's Trademark & Brand Guidelines](https://www.microsoft.com/en-us/legal/intellectualproperty/trademarks/usage/general).
+Use of Microsoft trademarks or logos in modified versions of this project must not cause confusion or imply Microsoft sponsorship.
+Any use of third-party trademarks or logos are subject to those third-party's policies.

skala-1.0.0/pyproject.toml

@@ -0,0 +1,21 @@
+[build-system]
+requires = ["setuptools"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "skala"
+version = "1.0.0"
+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 = [
+    "microsoft-skala==1.0.0",
+]
+urls.repository = "https://github.com/microsoft/skala"

skala-1.0.0/setup.cfg

@@ -0,0 +1,4 @@
+[egg_info]
+tag_build = 
+tag_date = 0
+

skala-1.0.0/src/microsoft_skala/__init__.py

@@ -0,0 +1 @@
+from skala import *

skala-1.0.0/src/skala.egg-info/PKG-INFO

@@ -0,0 +1,74 @@
+Metadata-Version: 2.4
+Name: skala
+Version: 1.0.0
+Summary: Skala Exchange Correlation Functional
+Project-URL: repository, https://github.com/microsoft/skala
+Classifier: Programming Language :: Python :: 3
+Classifier: Development Status :: 5 - Production/Stable
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE.txt
+Requires-Dist: microsoft-skala==1.0.0
+Dynamic: license-file
+
+# Skala: Accurate and scalable exchange-correlation with deep learning
+
+[![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/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.
+
+Trained on a large, diverse dataset—including coupled cluster atomization energies and public benchmarks—Skala uses scalable message passing and local layers to learn both local and non-local effects. The model has about 276,000 parameters and matches the accuracy of leading hybrid functionals.
+
+Learn more about Skala in our [ArXiv paper](https://arxiv.org/abs/2506.14665).
+
+## What's in here
+
+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) 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.
+
+All information below relates to the Python package, the development version of GauXC including its license and other information can be found in [`third_party/gauxc`](https://github.com/microsoft/skala/tree/main/third_party/gauxc).
+
+## Getting started
+
+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 skala
+```
+
+Run an SCF calculation with Skala for a hydrogen molecule:
+
+```python
+from pyscf import gto
+from skala.pyscf import SkalaKS
+
+mol = gto.M(
+    atom="""H 0 0 0; H 0 0 1.4""",
+    basis="def2-tzvp",
+)
+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).
+
+## Project information
+
+See the following files for more information about contributing, reporting issues, and the code of conduct:
+
+- [`CONTRIBUTING.md`](CONTRIBUTING.md)
+- [`LICENSE.txt`](LICENSE.txt)
+- [`SECURITY.md`](SECURITY.md)
+
+## Trademarks
+
+This project may contain trademarks or logos for projects, products, or services.
+Authorized use of Microsoft trademarks or logos is subject to and must follow [Microsoft's Trademark & Brand Guidelines](https://www.microsoft.com/en-us/legal/intellectualproperty/trademarks/usage/general).
+Use of Microsoft trademarks or logos in modified versions of this project must not cause confusion or imply Microsoft sponsorship.
+Any use of third-party trademarks or logos are subject to those third-party's policies.

skala-1.0.0/src/skala.egg-info/SOURCES.txt

@@ -0,0 +1,9 @@
+LICENSE.txt
+README.md
+pyproject.toml
+src/microsoft_skala/__init__.py
+src/skala.egg-info/PKG-INFO
+src/skala.egg-info/SOURCES.txt
+src/skala.egg-info/dependency_links.txt
+src/skala.egg-info/requires.txt
+src/skala.egg-info/top_level.txt

skala-1.0.0/src/skala.egg-info/dependency_links.txt

@@ -0,0 +1 @@
+

skala-1.0.0/src/skala.egg-info/requires.txt

@@ -0,0 +1 @@
+microsoft-skala==1.0.0

skala-1.0.0/src/skala.egg-info/top_level.txt

@@ -0,0 +1 @@
+microsoft_skala