GMP-Featurizer is a lightweight, accurate, efficient, and scalable software package for calculating the Gaussian Multipole (GMP) features \cite{GMP} for a variety of atomic systems with elements across the periodic table. Starting from the GMP feature computation module from AmpTorch \cite{amptorch}, the capability of GMP-Featurizer has since been greatly improved, including its accuracy and efficiency, as well as the ability to parallelize on different cores, even machines. Moreover, this python package only has very few dependencies that are all standard python libraries, plus cffi for C++ code interfacing and Ray \cite{Ray} for parallelization, making it lightweight and robust. A set of unit tests are designed to ensure the reliability of its outputs. A set of extensive examples and tutorials, as well as two sets of pseudopotential files (needed for specifying the GMP feature set), are also included in this package for its users. Overall, this package is designed to serve as a standard implementation for chemical and material scientists who are interested in developing models based on GMP features. The source code for this package is freely available to the public under the Apache 2.0 license.

翻译：摘要：GMP-Featurizer 是一款轻量级、高精度、高效且可扩展的软件包，用于计算涵盖周期表各元素的各类原子系统的 Gaussian Multipole (GMP) 特征 \cite{GMP}。该工具包基于 AmpTorch \cite{amptorch} 的 GMP 特征计算模块开发，在精度、效率以及多核乃至多机并行化能力方面均得到显著提升。此外，该 Python 包仅依赖极少量标准 Python 库，并借助 cffi 实现 C++ 代码接口、Ray \cite{Ray} 实现并行化，从而保持了轻量性与鲁棒性。为确保输出结果的可靠性，我们设计了一套单元测试框架。工具包同时提供丰富的示例与教程，以及两组指定 GMP 特征集所需的赝势文件。总体而言，本软件包旨在为基于 GMP 特征开发模型的化学与材料科学研究者提供标准化实现。其源代码基于 Apache 2.0 许可证完全开源。