TREXIO: A file format and library for quantum chemistry

Evgeny Posenitskiy; Vijay Gopal Chilkuri; Abdallah Ammar; Michał Hapka; Katarzyna Pernal; Ravindra Shinde; Edgar Josué Landinez Borda; Claudia Filippi; Kosuke Nakano; Otto Kohulák; Sandro Sorella; Pablo de Oliveira Castro; William Jalby; Pablo López Ríos; Ali Alavi; Anthony Scemama

doi:10.1063/5.0148161

TREXIO: A file format and library for quantum chemistry

Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar, Michał Hapka, Katarzyna Pernal, Ravindra Shinde, Edgar Josué Landinez Borda, Claudia Filippi, Kosuke Nakano, Otto Kohulák, Sandro Sorella, Pablo de Oliveira Castro, William Jalby, Pablo López Ríos, Ali Alavi, Anthony Scemama^*

^*Corresponding author for this work

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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.

Original language	English
Article number	174801
Number of pages	11
Journal	The Journal of chemical physics
Volume	158
Issue number	17
DOIs	https://doi.org/10.1063/5.0148161
Publication status	Published - 7 May 2023

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2023 OA procedure

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10.1063/5.0148161

ArticleFinal published version, 4.65 MBLicence: Taverne

13 Citations
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Trexio: A File Format and Library for Quantum Chemistry
Posenitskiy, E., Chilkuri, V. G., Ammar, A., Hapka, M., Pernal, K., Shinde, R., Borda, E. J. L., Filippi, C., Nakano, K., Kohulák, O., Sorella, S., Castro, P. D. O., Jalby, W., López Ríos, P., Alavi, A. & Scemama, A., 28 Feb 2023, ArXiv.org.
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Posenitskiy, E., Chilkuri, V. G., Ammar, A., Hapka, M., Pernal, K., Shinde, R., Borda, E. J. L., Filippi, C., Nakano, K., Kohulák, O., Sorella, S., Castro, P. D. O., Jalby, W., López Ríos, P., Alavi, A., & Scemama, A. (2023). TREXIO: A file format and library for quantum chemistry. The Journal of chemical physics, 158(17), Article 174801. https://doi.org/10.1063/5.0148161

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title = "TREXIO: A file format and library for quantum chemistry",

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.",

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author = "Evgeny Posenitskiy and Chilkuri, {Vijay Gopal} and Abdallah Ammar and Micha{\l} Hapka and Katarzyna Pernal and Ravindra Shinde and Borda, {Edgar Josu{\'e} Landinez} and Claudia Filippi and Kosuke Nakano and Otto Kohul{\'a}k and Sandro Sorella and Castro, {Pablo de Oliveira} and William Jalby and {L{\'o}pez R{\'i}os}, Pablo and Ali Alavi and Anthony Scemama",

note = "Funding Information: The authors would like to thank Susi Lehtola for providing valuable feedback on an earlier version of this manuscript. This work was supported by the European Centre of Excellence in Exascale Computing TREX—Targeting Real Chemical Accuracy at the Exascale. Hence, the name of the software is TREX Input/Output (TREXIO). This project received funding from the European Union{\textquoteright}s Horizon 2020 Research and Innovation program under Grant Agreement No. 952165. A CC-BY 4.0 ( https://creativecommons.org/licenses/by/4.0/ ) public copyright license has been applied by the authors to the present document and will be applied to all subsequent versions up to the Author Accepted Manuscript arising from this submission, in accordance with the grant{\textquoteright}s open access conditions. Publisher Copyright: {\textcopyright} 2023 Author(s).",

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AU - Posenitskiy, Evgeny

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AU - Hapka, Michał

AU - Pernal, Katarzyna

AU - Shinde, Ravindra

AU - Borda, Edgar Josué Landinez

AU - Filippi, Claudia

AU - Nakano, Kosuke

AU - Kohulák, Otto

AU - Sorella, Sandro

AU - Castro, Pablo de Oliveira

AU - Jalby, William

AU - López Ríos, Pablo

AU - Alavi, Ali

AU - Scemama, Anthony

N1 - Funding Information: The authors would like to thank Susi Lehtola for providing valuable feedback on an earlier version of this manuscript. This work was supported by the European Centre of Excellence in Exascale Computing TREX—Targeting Real Chemical Accuracy at the Exascale. Hence, the name of the software is TREX Input/Output (TREXIO). This project received funding from the European Union’s Horizon 2020 Research and Innovation program under Grant Agreement No. 952165. A CC-BY 4.0 ( https://creativecommons.org/licenses/by/4.0/ ) public copyright license has been applied by the authors to the present document and will be applied to all subsequent versions up to the Author Accepted Manuscript arising from this submission, in accordance with the grant’s open access conditions. Publisher Copyright: © 2023 Author(s).

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N2 - 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.

AB - 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.

KW - 2023 OA procedure

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JO - The Journal of chemical physics

JF - The Journal of chemical physics

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M1 - 174801

ER -

TREXIO: A file format and library for quantum chemistry

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Trexio: A File Format and Library for Quantum Chemistry

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