#quantum #chemistry

trexio

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.

2 stable releases

2.4.2 Oct 27, 2023
2.4.1 Oct 24, 2023
2.4.0 Oct 23, 2023

#310 in Science

Download history 8/week @ 2023-11-03 6/week @ 2023-11-10 5/week @ 2023-11-17 8/week @ 2023-11-24 9/week @ 2023-12-01 3/week @ 2023-12-15 6/week @ 2023-12-22 2/week @ 2024-01-05 1/week @ 2024-01-12 3/week @ 2024-01-26 3/week @ 2024-02-02 5/week @ 2024-02-09 49/week @ 2024-02-16

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BSD-3-Clause

58KB
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TREXIO

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.

This crate is the Rust binding for the TREXIO C library: GitHub release (latest by date)

Documentation

TREXIO Documentation.

Citation

The journal article reference describing TREXIO can be cited as follows:

@article{10.1063/5.0148161,
    author = {Posenitskiy, Evgeny and Chilkuri, Vijay Gopal and Ammar, Abdallah and Hapka, Michał and Pernal, Katarzyna and Shinde, Ravindra and Landinez Borda, Edgar Josué and Filippi, Claudia and Nakano, Kosuke and Kohulák, Otto and Sorella, Sandro and de Oliveira Castro, Pablo and Jalby, William and Ríos, Pablo López and Alavi, Ali and Scemama, Anthony},
    title = "{TREXIO: A file format and library for quantum chemistry}",
    journal = {The Journal of Chemical Physics},
    volume = {158},
    number = {17},
    year = {2023},
    month = {05},
    issn = {0021-9606},
    doi = {10.1063/5.0148161},
    url = {https://doi.org/10.1063/5.0148161},
    note = {174801},
    eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0148161/17355866/174801\_1\_5.0148161.pdf},
}

Journal paper: doi

ArXiv paper: arXiv

Dependencies

~4–8MB
~159K SLoC