v2.5.0

What's Changed

• CMake compilation as a subdirectory by @joguenzl in #133
• Updated readme by @scemama in #134
• Bump numpy requirements by @q-posev in #135
• Readme by @scemama in #136
• Added 1e and 2e transition density matrices for GammCor by @scemama in #139
• Fix errors in latex formating of equations in Numerical orbitals by @addman2 in #140
• Adding new error msg for hf5 by @justemax in #141
• Added both row-major and column-major representations in documentation. by @scemama in #143
• Fix interface return type and remove unused dummy argument by @stefabat in #145
• Improved modern fortran compliance by @scemama in #147
• Added kpoint to MO group by @scemama in #138
• Add oscillating orbitals by @AbdAmmar in #148
• First try macos-arm64 by @q-posev in #137
• Test numpy 2.0 by @q-posev in #162
• Update prepare_python.sh by @scemama in #164
• Build and test new wheels (Python 3.10+ and manylinux tag 2.28 instead of 2.24) by @q-posev in #165

We now have a working pipeline for building CPython binary wheels for osx-arm64, which means that MacOS users with M chips can seemlessly install the trexio Python package via pip install trexio. We have also retired support for Python versions that reached EOL (3.6, 3.7) and added support for the new ones (3.11, 3.12, 3.13). Thus we now produce:

• 6 * 2 wheels for x86 linux (Python 3.8-3.13 ; 2 GLIBC tags)
• 5 wheels for x86 macos (Python 3.8-3.12)
• 4 wheels for arm64 macos (Python 3.9-3.12)

New Contributors

• @joguenzl made their first contribution in #133
• @addman2 made their first contribution in #140
• @justemax made their first contribution in #141
• @stefabat made their first contribution in #145
• @AbdAmmar made their first contribution in #148

Full Changelog: v2.4.2...v2.5.0

v2.4.2

What's Changed

** We now have a working conda package for osx-arm64, which means that MacOS users with M* chips can seemlessly obtain trexio. The trexio-feedstock repo for conda-forge has been automatically migrated and rebuilt for 2.4.2.**

• Improvement on state by @scemama in #119
• Cleaning Cppcheck warnings and refactor tests by @scemama in #115
• Fix gfortran by @scemama in #122
• Text fallback when building python API by @q-posev in #126
• Support for numerical atomic orbitals by @scemama in #124
• Update python/README.md by @kousuke-nakano in #128
• Rust interface by @scemama in #129

New Contributors

• @kousuke-nakano made their first contribution in #128

Full Changelog: v2.3.2...v2.4.2

v2.3.2

What's Changed

• Fix nohdf5 by @scemama in #118

Full Changelog: v2.3.1...v2.3.2

v2.3.1

TREXIO v2.3.1 Release Notes

This is the official release 2.3.1 of the TREXIO library

What's Changed

• Fixed text back-end in Python

Contributors

A total of 2 people contributed to this release.

• Anthony Scemama
• Evgeny Posenitskiy

Full Changelog: v2.3.0...v2.3.1

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

v2.2.3

This a patched version of 2.2.0 which should be packaged for Debian.

v2.2.0

TREXIO v2.2.0 Release Notes

This is the official release 2.2.0 of the TREXIO library

What's Changed

• Add inquire functionality by @q-posev in #75
• Build and ISO_C_BINDING fixes by @plopezrios in #74 and #77
• Add trexio_info function by @q-posev in #78
• Add unsafe open mode by @q-posev in #79
• Add auto backend by @q-posev in #80
• refactor trexio_text_read_group set of functions to read data in an arbitrary order by @q-posev in #82
• Debian packaging by @q-posev in #84
• Pseudo by @scemama in #86
• Electron coordinates by @scemama in #89
• Add I/O for determinants by @q-posev in #91
• Add ingredients for periodic calculations by @q-posev in #92
• Fix backwards incompatibilities in both back ends
• Added dim_readonly data type for read-only dimensions
• Added support for Python context manager for trexio.File (see with ... as ... statements)
• Switch to pytest for unit testing in Python

New Contributors

• @plopezrios made their first contribution in #74

Contributors

A total of 3 people contributed to this release.

• Anthony Scemama
• Evgeny Posenitskiy
• Pablo Lopez Rios

Full Changelog: v2.1.0...v2.2.0

v2.1.0

TREXIO v2.1.0 Release Notes

This is the official release 2.1.0 of the TREXIO library

What's Changed

• Automatic maintainer mode by @scemama in #66

• Optional compilation without HDF5 by @q-posev in #67

• Support for CMake build-system and GNU Guix package management by @q-posev in #69

• Add sparse datasets by @q-posev in #70

• Add Python API for sparse datasets by @q-posev in #71

• Automate build and upload of CPython wheels by @q-posev in #72

• Documentation: changed ordering of AOs in spherical basis

Contributors

A total of 2 people contributed to this release.

• Anthony Scemama
• Evgeny Posenitskiy

v2.0

TREXIO v2.0 Release Notes

This is the official release 2.0 of the TREXIO library

Highlights

• Changes in the data structure of the ecp and basis groups. These modifications require to upgrade the major version of TREXIO to avoid backwards incompatible files.

Contributors

A total of 2 people contributed to this release.

• Anthony Scemama
• Evgeny Posenitskiy

v1.1.0

TREXIO v1.1 Release Notes

Changes

• Fixed bug when trying to lock read-only file in text back-end
• Raise autoconf error when not in developer mode
• Add version attributes to the Fortran module
• Remove PACKAGE_VERSION definition from trexio.h