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

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