v1.0

TREXIO v1.0 Release Notes

This is the official release of the TREXIO library, according to the D2.2 deliverable.

Highlights

• Python API developed with the SWIG code generator and deployed on PyPI and Binder
• Memory-safe functions introduced for write/read operations with arrays
• Better handling of single numerical (int/float) attributes + new dim type (strictly positive integers)
• Added functionality to return the error code from the trexio_open function
• Pinned minimal numpy version for the Python API build and distribution [to be tested]
• Parallel unit tests in C

In addition there is a large number of bug fixes and other improvements.

Contributors

A total of 2 people contributed to this release.

• Anthony Scemama
• Evgeny Posenitskiy

v0.2_alpha

TREXIO v0.2_alpha Release Notes

Highlights

• build, check and (de)installation now rely on GNU Autotools (synergy of Autoconf, Automake and Libtool);
• has, read and write functions for strings and arrays of strings implemented for both C and Fortran APIs;
• major refactoring of the generator.py script (all functions moved to the new generator_tools.py script);
• CI workflows (GitHub actions) to build and check TREXIO compilation on Ubuntu and MacOS with HDF5;
• removed 'a' (append) option from available I/O modes of trexio_open function;
• trex.json JSON file with the TREXIO configuration is now automatically generated (tangled) from the new trex.org org-mode file.

In addition there is a large number of bug fixes and other improvements.

Contributors

A total of 2 people contributed to this release.

• Anthony Scemama
• Evgeny Posenitskiy

Alpha version

This version corresponds to D.2.1.
Some functionalities are still missing, but the library can already be tested in codes.