Cleanup repository

NOTICE.md

@@ -4,62 +4,26 @@ This repository incorporates material as listed below or described in the code.
 
 #### Component.
 
-GauXC
+torch scatter in src/skala/utils/scatter.py
 
 #### Open Source License/Copyright Notice.
 
-GauXC Copyright (c) 2020, The Regents of the University of California,
-through Lawrence Berkeley National Laboratory (subject to receipt of
-any required approvals from the U.S. Dept. of Energy). All rights reserved.
-
-Redistribution and use in source and binary forms, with or without
-modification, are permitted provided that the following conditions are met:
-
-(1) Redistributions of source code must retain the above copyright notice,
-this list of conditions and the following disclaimer.
-
-(2) Redistributions in binary form must reproduce the above copyright
-notice, this list of conditions and the following disclaimer in the
-documentation and/or other materials provided with the distribution.
-
-(3) Neither the name of the University of California, Lawrence Berkeley
-National Laboratory, U.S. Dept. of Energy nor the names of its contributors
-may be used to endorse or promote products derived from this software
-without specific prior written permission.
-
-THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
-AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
-ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE
-LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
-CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
-SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
-INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
-CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
-ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
-POSSIBILITY OF SUCH DAMAGE.
-
-You are under no obligation whatsoever to provide any bug fixes, patches,
-or upgrades to the features, functionality or performance of the source
-code ("Enhancements") to anyone; however, if you choose to make your
-Enhancements available either publicly, or directly to Lawrence Berkeley
-National Laboratory, without imposing a separate written license agreement
-for such Enhancements, then you hereby grant the following license: a
-non-exclusive, royalty-free perpetual license to install, use, modify,
-prepare derivative works, incorporate into other computer software,
-distribute, and sublicense such enhancements or derivative works thereof,
-in binary and source code form.
-
-#### Additional Attribution.
-
-Primary Developer and Maintainer: David Williams--Young - LBNL (dbwy at lbl dot gov)
-
-GauXC has received major contributions from the following developers (in no particular order):
-
-Thom Popovici (LBNL) - Optimized sn-K kernels for CPU and GPU architectures
-Teri Lambros (UW) - Unrestricted (UKS) and Generalized (GKS) DFT
-Daniel Mejia-Rodriguez (PNNL) - Meta-GGA DFT
-We have also receieved significant support from industry collaborators:
-
-David Clark (NVIDIA) - Optimization of critical kernels for NVIDIA architectures
-Damon McDougall (AMD) - Optimization of critical kernels for AMDGPU architectures
+Copyright (c) 2020 Matthias Fey <matthias.fey@tu-dortmund.de>
+
+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.

README.md

@@ -16,10 +16,10 @@ 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).
-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.
+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).
 
-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).
+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
 

docs/index.rst

@@ -34,4 +34,4 @@ Please stay tuned for updates and new releases.
    :hidden:
 
    Skala preprint <https://aka.ms/skaladft/preprint>
-   Breaking bonds, breaking ground <https://aka.ms/skaladft/blog>
+   Breaking bonds, breaking ground <https://aka.ms/skaladft/blog>

src/skala/foundry/__init__.py

@@ -1,2 +1,4 @@
+# SPDX-License-Identifier: MIT
+
 from skala.foundry.client import SkalaFoundryClient  # noqa: F401
 from skala.foundry.schemas import SkalaConfig, SkalaInput, SkalaOutput  # noqa: F401

src/skala/foundry/client.py

@@ -1,3 +1,5 @@
+# SPDX-License-Identifier: MIT
+
 import json
 import logging
 import time

src/skala/foundry/schemas.py

@@ -1,3 +1,5 @@
+# SPDX-License-Identifier: MIT
+
 from typing import Literal, TypeAlias
 
 import numpy as np

src/skala/functional/model.py

@@ -1,3 +1,5 @@
+# SPDX-License-Identifier: MIT
+
 import math
 
 import torch

src/skala/pyscf/backend.py

@@ -1,3 +1,5 @@
+# SPDX-License-Identifier: MIT
+
 from typing import (
     TYPE_CHECKING,
     TypeAlias,

src/skala/utils/scatter.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: MIT
 # A copy of useful code from torch scatter
 # https://github.com/rusty1s/pytorch_scatter/blob/96aa2e3587123ba4ef31820899d5e62141e9a4c2/torch_scatter/scatter.py