microsoft-skala 1.1.0__tar.gz

microsoft_skala-1.1.0/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.

microsoft_skala-1.1.0/PKG-INFO

@@ -0,0 +1,115 @@
+Metadata-Version: 2.4
+Name: microsoft-skala
+Version: 1.1.0
+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: ase
+Requires-Dist: azure-core
+Requires-Dist: azure-identity
+Requires-Dist: dftd3
+Requires-Dist: e3nn
+Requires-Dist: huggingface_hub
+Requires-Dist: numpy
+Requires-Dist: opt_einsum_fx
+Requires-Dist: pyscf<2.10.0
+Requires-Dist: qcelemental
+Requires-Dist: torch
+Provides-Extra: dev
+Requires-Dist: pre-commit; extra == "dev"
+Requires-Dist: pytest; extra == "dev"
+Requires-Dist: pytest-cov; extra == "dev"
+Provides-Extra: doc
+Requires-Dist: myst-nb; extra == "doc"
+Requires-Dist: sphinx; extra == "doc"
+Requires-Dist: sphinx-book-theme; extra == "doc"
+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/microsoft-skala?logo=pypi&logoColor=white)](https://pypi.org/project/microsoft-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 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).
+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.
+3. 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 [`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 microsoft-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).
+
+## Getting started (GPU support)
+
+Install using Pip:
+```bash
+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
+```
+Run an SCF calculation with Skala for a hydrogen molecule on GPU:
+
+```python
+from pyscf import gto
+from skala.gpu4pyscf 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()
+```
+
+## 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.

microsoft_skala-1.1.0/README.md

@@ -0,0 +1,84 @@
+# 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/microsoft-skala?logo=pypi&logoColor=white)](https://pypi.org/project/microsoft-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 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).
+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.
+3. 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 [`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 microsoft-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).
+
+## Getting started (GPU support)
+
+Install using Pip:
+```bash
+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
+```
+Run an SCF calculation with Skala for a hydrogen molecule on GPU:
+
+```python
+from pyscf import gto
+from skala.gpu4pyscf 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()
+```
+
+## 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.

microsoft_skala-1.1.0/pyproject.toml

@@ -0,0 +1,63 @@
+[build-system]
+requires = ["setuptools"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "microsoft-skala"
+version = "1.1.0"
+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 = [
+    "ase",
+    "azure-core",
+    "azure-identity",
+    "dftd3",
+    "e3nn",
+    "huggingface_hub",
+    "numpy",
+    "opt_einsum_fx",
+    "pyscf<2.10.0",
+    "qcelemental",
+    "torch"
+]
+
+optional-dependencies.dev = [
+    "pre-commit",
+    "pytest",
+    "pytest-cov",
+]
+optional-dependencies.doc = [
+    "myst-nb",
+    "sphinx",
+    "sphinx-book-theme",
+]
+
+urls.repository = "https://github.com/microsoft/skala"
+
+[tool.ruff]
+target-version = "py311"
+src = ["src"]
+
+[tool.ruff.lint]
+extend-select = [
+  "B", # flake8-bugbear
+  "D417", # undocumented-param in docstring
+  "UP", # pyupgrade
+]
+extend-ignore = [
+  "UP015", # redundant-open-modes
+]
+
+[tool.ruff.lint.isort]
+detect-same-package = true
+
+[tool.black]
+line-length = 100

microsoft_skala-1.1.0/setup.cfg

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

microsoft_skala-1.1.0/src/microsoft_skala.egg-info/PKG-INFO

@@ -0,0 +1,115 @@
+Metadata-Version: 2.4
+Name: microsoft-skala
+Version: 1.1.0
+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: ase
+Requires-Dist: azure-core
+Requires-Dist: azure-identity
+Requires-Dist: dftd3
+Requires-Dist: e3nn
+Requires-Dist: huggingface_hub
+Requires-Dist: numpy
+Requires-Dist: opt_einsum_fx
+Requires-Dist: pyscf<2.10.0
+Requires-Dist: qcelemental
+Requires-Dist: torch
+Provides-Extra: dev
+Requires-Dist: pre-commit; extra == "dev"
+Requires-Dist: pytest; extra == "dev"
+Requires-Dist: pytest-cov; extra == "dev"
+Provides-Extra: doc
+Requires-Dist: myst-nb; extra == "doc"
+Requires-Dist: sphinx; extra == "doc"
+Requires-Dist: sphinx-book-theme; extra == "doc"
+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/microsoft-skala?logo=pypi&logoColor=white)](https://pypi.org/project/microsoft-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 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).
+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.
+3. 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 [`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 microsoft-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).
+
+## Getting started (GPU support)
+
+Install using Pip:
+```bash
+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
+```
+Run an SCF calculation with Skala for a hydrogen molecule on GPU:
+
+```python
+from pyscf import gto
+from skala.gpu4pyscf 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()
+```
+
+## 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.

microsoft_skala-1.1.0/src/microsoft_skala.egg-info/SOURCES.txt

@@ -0,0 +1,43 @@
+LICENSE.txt
+README.md
+pyproject.toml
+src/microsoft_skala.egg-info/PKG-INFO
+src/microsoft_skala.egg-info/SOURCES.txt
+src/microsoft_skala.egg-info/dependency_links.txt
+src/microsoft_skala.egg-info/requires.txt
+src/microsoft_skala.egg-info/top_level.txt
+src/skala/__init__.py
+src/skala/py.typed
+src/skala/ase/__init__.py
+src/skala/ase/calculator.py
+src/skala/foundry/__init__.py
+src/skala/foundry/client.py
+src/skala/foundry/schemas.py
+src/skala/functional/__init__.py
+src/skala/functional/base.py
+src/skala/functional/density.py
+src/skala/functional/layers.py
+src/skala/functional/load.py
+src/skala/functional/model.py
+src/skala/functional/traditional.py
+src/skala/gpu4pyscf/__init__.py
+src/skala/gpu4pyscf/dft.py
+src/skala/gpu4pyscf/gradients.py
+src/skala/pyscf/__init__.py
+src/skala/pyscf/backend.py
+src/skala/pyscf/dft.py
+src/skala/pyscf/features.py
+src/skala/pyscf/gradients.py
+src/skala/pyscf/numint.py
+src/skala/pyscf/retry.py
+src/skala/utils/__init__.py
+src/skala/utils/scatter.py
+tests/test_ase.py
+tests/test_enhancement_factor.py
+tests/test_gpu4pyscf_classes.py
+tests/test_gpu4pyscf_gradients.py
+tests/test_model.py
+tests/test_pyscf_classes.py
+tests/test_pyscf_gradients.py
+tests/test_scf_retry.py
+tests/test_traditional.py

microsoft_skala-1.1.0/src/microsoft_skala.egg-info/dependency_links.txt

@@ -0,0 +1 @@
+

microsoft_skala-1.1.0/src/microsoft_skala.egg-info/requires.txt

@@ -0,0 +1,21 @@
+ase
+azure-core
+azure-identity
+dftd3
+e3nn
+huggingface_hub
+numpy
+opt_einsum_fx
+pyscf<2.10.0
+qcelemental
+torch
+
+[dev]
+pre-commit
+pytest
+pytest-cov
+
+[doc]
+myst-nb
+sphinx
+sphinx-book-theme

microsoft_skala-1.1.0/src/microsoft_skala.egg-info/top_level.txt

@@ -0,0 +1 @@
+skala

microsoft_skala-1.1.0/src/skala/__init__.py

@@ -0,0 +1,10 @@
+# SPDX-License-Identifier: MIT
+
+"""
+Skala: Accurate and scalable exchange-correlation with deep learning.
+
+This package provides deep learning-based exchange-correlation functionals
+for density functional theory calculations, with integration to PySCF.
+"""
+
+__version__ = "1.0.0"

microsoft_skala-1.1.0/src/skala/ase/__init__.py

@@ -0,0 +1,13 @@
+# SPDX-License-Identifier: MIT
+
+try:
+    import ase  # noqa: F401
+except ModuleNotFoundError as e:
+    raise ModuleNotFoundError(
+        "ASE is not installed. Please install it with `pip install ase` or `conda install ase`."
+    ) from e
+
+
+from skala.ase.calculator import Skala  # noqa: F401
+
+__all__ = ["Skala"]