AtomDB:一个用于原子和亲分子属性的Python库和数据库。

IF 2.8 2区 化学 Q3 CHEMISTRY, PHYSICAL
The Journal of Physical Chemistry A Pub Date : 2025-03-13 Epub Date: 2025-02-28 DOI:10.1021/acs.jpca.4c07353
Gabriela Sánchez Díaz, Michelle Richer, Marco Martínez González, Maximilian van Zyl, Leila Pujal, Alireza Tehrani, Julianna Bianchi, Valerii Chuiko, Jannis Erhard, Fanwang Meng, Paul W Ayers, Farnaz Heidar-Zadeh
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引用次数: 0

摘要

AtomDB是一个免费的开源Python库,用于访问和操作中性和带电原子种类及其亲分子性质。它作为一个计算工具集,在附带的“扩展元素周期表”数据库上运行,实验和计算数据涵盖了具有广泛电荷和多重性的原子物种。AtomDB包括计算前分子的工具:由相应的原子密度构造的局部前分子性质,以及由相应的标量原子性质计算的标量前分子性质,两者都考虑到性质是广泛的还是密集的。AtomDB被设计为易于使用、扩展和维护:它遵循现代软件开发的最佳实践,包括全面的文档、广泛的测试、持续集成/交付协议和包管理。本文是AtomDB库的官方发布说明。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
AtomDB: A Python Library and Database for Atomic and Promolecular Properties.

AtomDB is a free and open-source Python library for accessing and manipulating neutral and charged atomic species and their promolecular properties. It serves as a computational toolset, operating on an accompanying "extended periodic table" database, with experimental and computational data covering atomic species with a wide range of charges and multiplicities. AtomDB includes facilities for computing promolecules: local promolecular properties, constructed from the corresponding atomic densities, and scalar promolecular properties, computed from the corresponding scalar atomic properties, both taking into account whether properties are extensive or intensive. AtomDB is designed to be easy to use, extend, and maintain: it follows best practices for modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. This article is the official release note for the AtomDB library.

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来源期刊
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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