v2.3.0

TREXIO v2.3.0 Release Notes

This is the official release 2.3.0 of the TREXIO library

What's Changed

• Add trexio_has_group functionality by @q-posev in #95
• Add UHF possibility by @scemama in #96
• Added CSF group by @scemama in #97
• Update Debian files by @q-posev in #100
• Float buffered, stateless formatting and flexible sparse compression by @q-posev in #101
• Fix Fortran interface on 32-bit archs by @q-posev in #103
• Added Cholesky decomposition of ERI and RDM by @scemama in #104
• Fixed dimensions by @scemama in #105
• Add grid group by @q-posev in #99
• Amplitudes by @scemama in #106
• Jastrow by @scemama in #98
• Added trexio_cp by @scemama in #107
• Jastrow mu by @AbdAmmar in #108
• Introduced phase change by @scemama in #109
• Removed dependency on hdf5_hl library by @scemama in #110
• Reducing scope of variables by @scemama in #114
• made unique_rank a preprocessor variable by @scemama in #113

• Sparse data type is patched to work with different dimensions
• Safer cleaning of the output files in TREXIO_TEXT tests
• The global state switch is replaced with state_id attribute
• .git folder is no longer needed to activate TREXIO_DEVEL mode
• Added trexio_to_bitfield_list functionality
• Added OCaml binding by @scemama
• Added plane wave basis set by @scemama
• Added trexio_flush functionality
• Optional compilation --without-fortran

Contributors

A total of 3 people contributed to this release.

• Anthony Scemama
• Evgeny Posenitskiy
• Abdallah Ammar

Full Changelog: v2.2.0...v2.3.0