mirror of https://github.com/TREX-CoE/trexio.git synced 2024-11-03 20:54:07 +01:00

History

Anthony Scemama 421581fe9d All build in rust		2023-10-23 15:11:15 +02:00
..
src	All build in rust	2023-10-23 15:11:15 +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	All build in rust	2023-10-23 15:11:15 +02:00
Cargo.toml	All build in rust	2023-10-23 15:11:15 +02:00
Makefile	Improved with clippy	2023-10-18 15:51:00 +02:00
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: