mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-22 12:23:54 +01:00

History

Anthony Scemama 0a153491c9 Fixed rust makefile		2024-11-10 13:03:53 +01:00
..
src	Fixing publish	2023-10-23 18:24:40 +02:00
tests	Updated formatting	2023-10-18 15:25:57 +02:00
tmp	Added sparse write	2023-10-16 12:52:04 +02:00
.gitignore	Automate has functions	2023-10-11 11:18:13 +02:00
build.rs	Changeed version to 2.4.2 in OCaml, Rust Python and CMake. Added version_memo.txt to remember changes ;-)	2023-10-25 11:29:58 +02:00
Cargo.toml	[skip ci] Bump the patch version following 2.5.0 release	2024-09-11 10:20:56 +02:00
Makefile	Fixed rust makefile	2024-11-10 13:03:53 +01:00
README.md	Moving code generation in build.rs	2023-10-18 18:09:00 +02:00

README.md

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:

ArXiv paper: