TREXIO: A file format and library for quantum chemistry-Reference-Cited by-同舟云学术

TREXIO: A file format and library for quantum chemistry

Published:2023-05-05 Issue:17 Volume:158 Page:
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:

Author:

Posenitskiy Evgeny¹²^ORCID,Chilkuri Vijay Gopal¹³^ORCID,Ammar Abdallah¹^ORCID,Hapka Michał⁴,Pernal Katarzyna⁵^ORCID,Shinde Ravindra⁶^ORCID,Landinez Borda Edgar Josué⁶^ORCID,Filippi Claudia⁶^ORCID,Nakano Kosuke⁷⁸^ORCID,Kohulák Otto¹⁸,Sorella Sandro⁸^ORCID,de Oliveira Castro Pablo⁹^ORCID,Jalby William⁹,Ríos Pablo López¹⁰^ORCID,Alavi Ali¹⁰^ORCID,Scemama Anthony¹^ORCID

Affiliation:

1. Laboratoire de Chimie et Physique Quantiques - UMR5626, CNRS/Université Paul Sabatier 1 , Bat. 3R1b4, 118 route de Narbonne, 31062 Toulouse Cedex 09, France

2. Qubit Pharmaceuticals, Incubateur Paris Biotech Santé 2 , 24 Rue du Faubourg Saint Jacques, 75014 Paris, France

3. Institut des Sciences Moléculaires de Marseille, Service 561, Campus Scientifique de St. Jérôme, Aix Marseille Université 3 , Centrale Marseille 13, 397 Marseille Cedex 20, France

4. Faculty of Chemistry, University of Warsaw 4 , ul. L. Pasteura 1, 02-093 Warsaw, Poland

5. Institute of Physics, Lodz University of Technology 5 , ul. Wolczanska 217/221, 93-005 Lodz, Poland

6. MESA+ Institute for Nanotechnology, University of Twente 6 , P.O. Box 217, 7500 AE Enschede, The Netherlands

7. Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science (NIMS) 7 , Tsukuba, Ibaraki 305-0047, Japan

8. International School for Advanced Studies (SISSA) 8 , Via Bonomea 265, 34136 Trieste, Italy

9. Université Paris-Saclay, UVSQ, LI-PaRAD 9 , 9 Boulevard d’Alembert, 78280 Guyancourt, France

10. Max Planck Institute for Solid State Research 10 , Heisenbergstrasse 1, 70569 Stuttgart, Germany

Abstract

TREXIO 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.

Funder

Horizon 2020 Framework Program

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0148161/18281336/174801_1_5.0148161.pdf

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