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Anthony Scemama cb629ccb03 Fix bug in python interface for writing CI coefficients
2023-06-02 15:09:02 +02:00
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templates_front Fix bug in python interface for writing CI coefficients 2023-06-02 15:09:02 +02:00
templates_hdf5 Fixed 32bit case for indices 2023-05-02 10:22:53 +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 Remove HL HDF5 from CMake 2023-04-03 22:48:42 +02:00
numpy.i downgrade numpy.i SWIG interface to numpy 1.17.3 2021-09-30 17:22:50 +02:00
pytrexio.i [wheel build] Fix single-precision in float scalars 2nd try 2023-05-05 13:37:44 +02:00
README.org Fixed RDMs in documentation 2023-02-27 15:47:52 +01:00

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.

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.