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Anthony Scemama 9e262bada9
Improved modern fortran compliance (#147) 
* Improved modern fortran compliance

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Co-authored-by: Evgeny Posenitskiy <45995097+q-posev@users.noreply.github.com>
 		2024-05-13 17:05:22 +02:00
..
templates_front Improved modern fortran compliance (#147) 2024-05-13 17:05:22 +02:00
templates_hdf5 Fix previous commit 2023-06-02 19:48:41 +02:00
templates_text Better search for hdf5 in python-install 2023-06-02 14:53:54 +02:00
.gitignore gitignore editor swap/backup files, suggested build directory, build byproducts 2022-01-18 14:14:27 +00:00
CMakeLists.txt Substitute PROJECT_SOURCE_DIR for CMAKE_SOURCE_DIR 2023-11-30 12:34:38 +01:00
README.org Documentation (citation) 2023-09-15 16:30:00 +02:00
numpy.i downgrade numpy.i SWIG interface to numpy 1.17.3 2021-09-30 17:22:50 +02:00
pytrexio.i Merge branch 'TREX-CoE:master' into master 2023-05-08 10:42:38 +02:00

README.org

TREXIO source code documentation

TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It was designed with the goal of providing a reliable and efficient method of storing and exchanging wave function parameters and matrix elements.

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 HDF5 library enabling fast read and write speeds. It is compatible with a variety of platforms and has interfaces for Fortran, Python, and OCaml.

If you use TREXIO, please cite this article published in the Journal of Chemical Physics:

@article{trexio_2023,
  author = {Posenitskiy, Evgeny and Chilkuri, Vijay Gopal and Ammar, Abdallah and Hapka, Micha{\l} and Pernal, Katarzyna and Shinde, Ravindra and Landinez Borda, Edgar Josu{\'{e}} and Filippi, Claudia and Nakano, Kosuke and Kohul{\'{a}}k, Otto and Sorella, Sandro and de Oliveira Castro, Pablo and Jalby, William and R{\'{\i}}os, Pablo L{\'{o}}pez and Alavi, Ali and Scemama, Anthony},
  title = {{TREXIO: A file format and library for quantum chemistry}},
  journal = {J. Chem. Phys.},
  volume = {158},
  number = {17},
  year = {2023},
  month = may,
  issn = {0021-9606},
  publisher = {AIP Publishing},
  doi = {10.1063/5.0148161}
}

If you don't have access to the journal, you can access the manuscript on arXiv:2302.14793.

T-Rex talking about chemistry

The source code of the library is available at https://github.com/trex-coe/trexio and bug reports should be submitted at https://github.com/trex-coe/trexio/issues.

The TREXIO library is licensed under the open-source 3-clause BSD license.

https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg TREX: Targeting Real Chemical Accuracy at the Exascale project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.