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TREXIO: A file format and library for quantum chemistry

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dc.abstract.enTREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of providing a reliable and efficient method of storing and exchanging wave function parameters and matrix elements, making it an important tool for researchers in the field of quantum chemistry. In this work, we present an overview of the TREXIO file format and library. The library consists of a front-end implemented in the C programming language and two different back-ends: a text back-end and a binary back-end utilizing the hierarchical data format version 5 library, which enables fast read and write operations. It is compatible with a variety of platforms and has interfaces for Fortran, Python, and OCaml programming languages. In addition, a suite of tools have been developed to facilitate the use of the TREXIO format and library, including converters for popular quantum chemistry codes and utilities for validating and manipulating data stored in TREXIO files. The simplicity, versatility, and ease of use of TREXIO make it a valuable resource for researchers working with quantum chemistry data.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorScemama, Anthony
dc.contributor.authorAlavi, Ali
dc.contributor.authorRíos, Pablo López
dc.contributor.authorJalby, William
dc.contributor.authorCastro, Pablo de Oliveira
dc.contributor.authorSorella, Sandro
dc.contributor.authorKohulák, Otto
dc.contributor.authorNakano, Kosuke
dc.contributor.authorFilippi, Claudia
dc.contributor.authorBorda, Edgar Josué Landinez
dc.contributor.authorShinde, Ravindra
dc.contributor.authorPernal, Katarzyna
dc.contributor.authorHapka, Michał
dc.contributor.authorAmmar, Abdallah
dc.contributor.authorChilkuri, Vijay Gopal
dc.contributor.authorPosenitskiy, Evgeny
dc.date.accessioned2024-01-26T11:06:10Z
dc.date.available2024-01-26T11:06:10Z
dc.date.copyright2023-05-05
dc.date.issued2023
dc.description.accesstimeAT_PUBLICATION
dc.description.financeNie dotyczy
dc.description.number17
dc.description.versionFINAL_PUBLISHED
dc.description.volume158
dc.identifier.doi10.1063/5.0148161
dc.identifier.issn0021-9606
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/123793
dc.identifier.weblinkhttps://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0148161/17355866/174801_1_5.0148161.pdf
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Chemical Physics
dc.relation.pagesart.no. 174801
dc.rightsCC-BY
dc.sciencecloudnosend
dc.titleTREXIO: A file format and library for quantum chemistry
dc.typeJournalArticle
dspace.entity.typePublication