IOData : A python library for reading, writing, and converting computational chemistry file formats and generating input files
| Autor: | Leila Pujal, Toon Verstraelen, Maarten Cools-Ceuppens, Michael Richer, Esteban Vöhringer-Martinez, Raymundo Hernández-Esparza, Taewon David Kim, Braden D. Kelly, Alireza Tehrani, Paul W. Ayers, Farnaz Heidar-Zadeh, William Adams, Matthew Chan, Valerii S. Chuiko, Fanwang Meng, Xiaotian Derrick Yang, Luis Macaya |
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| Rok vydání: | 2020 |
| Předmět: |
Computer science
basis set conversion Interoperability 010402 general chemistry computer.software_genre 01 natural sciences theoretical chemistry quantum chemistry Documentation Software input file generation 0103 physical sciences computer.programming_language Package management Parsing 010304 chemical physics Python library business.industry Programming language Software development chemistry software development file format conversion General Chemistry Python (programming language) File format computational chemistry molecular mechanics 0104 chemical sciences Chemistry Computational Mathematics Physics and Astronomy JSON schema data parsing business computer |
| Zdroj: | JOURNAL OF COMPUTATIONAL CHEMISTRY |
| ISSN: | 1096-987X 0192-8651 |
| DOI: | 10.1002/jcc.26468 |
| Popis: | IOData is a free and open-source Python library for parsing, storing, and converting various file formats commonly used by quantum chemistry, molecular dynamics, and plane-wave density-functional-theory software programs. In addition, IOData supports a flexible framework for generating input files for various software packages. While designed and released for stand-alone use, its original purpose was to facilitate the interoperability of various modules in the HORTON and ChemTools software packages with external (third-party) molecular quantum chemistry and solid-state density-functional-theory packages. IOData is designed to be easy to use, maintain, and extend; this is why we wrote IOData in Python and adopted many principles of modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. This article is the official release note of the IOData library. |
| Databáze: | OpenAIRE |
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