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Recent Releases of trexio

trexio - v2.6.0

What's Changed

  • Solid harmonics by @scemama in https://github.com/TREX-CoE/trexio/pull/166
  • Add codes supporting TREXIO by @q-posev in https://github.com/TREX-CoE/trexio/pull/171
  • add nix build instructions and README section by @sheepforce in https://github.com/TREX-CoE/trexio/pull/173
  • Add Madelung correction by @scemama in https://github.com/TREX-CoE/trexio/pull/172
  • Fix text backend for determinants + check consistency of determinants by @scemama in https://github.com/TREX-CoE/trexio/pull/168
  • add Haskell bindings section to README by @sheepforce in https://github.com/TREX-CoE/trexio/pull/174
  • Debug flags by @scemama in https://github.com/TREX-CoE/trexio/pull/169
  • Fix long lines in Fortran by @scemama in https://github.com/TREX-CoE/trexio/pull/181
  • Simplified configure.ac in hdf5 by @scemama in https://github.com/TREX-CoE/trexio/pull/182
  • nix: removes superfluous haskell overoverlay by @sheepforce in https://github.com/TREX-CoE/trexio/pull/186
  • Nix Build and CI by @sheepforce in https://github.com/TREX-CoE/trexio/pull/187
  • cmake generation of trex.json by @loriab in https://github.com/TREX-CoE/trexio/pull/188
  • First attempt to run on Ubuntu arm64 GitHub runner by @q-posev in https://github.com/TREX-CoE/trexio/pull/189
  • Fix compilation issues of Fortran binding with -fdefault-integer-8 by @scemama in https://github.com/TREX-CoE/trexio/pull/192
  • Bug csf by @scemama in https://github.com/TREX-CoE/trexio/pull/191
  • Fixes #197 by @scemama in https://github.com/TREX-CoE/trexio/pull/198
  • Fixed #199 by @scemama in https://github.com/TREX-CoE/trexio/pull/201
  • Fix basis function documentation by @susilehtola in https://github.com/TREX-CoE/trexio/pull/206
  • Fix the Cartesian Gaussian definition by @susilehtola in https://github.com/TREX-CoE/trexio/pull/207
  • Developer -> Maintainer by @scemama in https://github.com/TREX-CoE/trexio/pull/196
  • fix 211 by @pjknowles in https://github.com/TREX-CoE/trexio/pull/212
  • Added aabb/abab conversion helper functions by @scemama in https://github.com/TREX-CoE/trexio/pull/195
  • Add dipole moment integrals to AO and MO integral sections by @Copilot in https://github.com/TREX-CoE/trexio/pull/217
  • Added feature request (pbc array size) #210 by @scemama in https://github.com/TREX-CoE/trexio/pull/214
  • Disable HDF5 error messages during backend auto-detection and file operations by @Copilot in https://github.com/TREX-CoE/trexio/pull/215
  • Fix Windows MinGW compilation failure by adding conditional includes and comprehensive cross-platform C support by @Copilot in https://github.com/TREX-CoE/trexio/pull/213

Important updates

  1. We added CI for building and releasing Python wheels for manylinux-aarch64 (ARM) platforms. Thus, TREXIO Python API can now be seamlessly pip install-ed on any combination of Linux/MacOS and x86_64/aarch64 for CPython 3.8-3.13.
  2. Experimental support for Windows have been introduced in #213. If you notice any issues - do not hesitate to report them.

New Contributors

  • @sheepforce made their first contribution in https://github.com/TREX-CoE/trexio/pull/173
  • @loriab made their first contribution in https://github.com/TREX-CoE/trexio/pull/188
  • @susilehtola made their first contribution in https://github.com/TREX-CoE/trexio/pull/206
  • @Copilot made their first contribution in https://github.com/TREX-CoE/trexio/pull/217
  • @pjknowles made their first contribution in https://github.com/TREX-CoE/trexio/pull/212

Full Changelog: https://github.com/TREX-CoE/trexio/compare/v2.5.0...v2.6.0

- C
Published by q-posev 7 months ago

trexio - v2.5.0

What's Changed

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

Full Changelog: https://github.com/TREX-CoE/trexio/compare/v2.4.2...v2.5.0

- C
Published by q-posev over 1 year ago

trexio - 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 https://github.com/TREX-CoE/trexio/pull/119
  • Cleaning Cppcheck warnings and refactor tests by @scemama in https://github.com/TREX-CoE/trexio/pull/115
  • Fix gfortran by @scemama in https://github.com/TREX-CoE/trexio/pull/122
  • Text fallback when building python API by @q-posev in https://github.com/TREX-CoE/trexio/pull/126
  • Support for numerical atomic orbitals by @scemama in https://github.com/TREX-CoE/trexio/pull/124
  • Update python/README.md by @kousuke-nakano in https://github.com/TREX-CoE/trexio/pull/128
  • Rust interface by @scemama in https://github.com/TREX-CoE/trexio/pull/129

New Contributors

  • @kousuke-nakano made their first contribution in https://github.com/TREX-CoE/trexio/pull/128

Full Changelog: https://github.com/TREX-CoE/trexio/compare/v2.3.2...v2.4.2

- C
Published by scemama over 2 years ago

trexio - v2.3.2

What's Changed

  • Fix nohdf5 by @scemama in https://github.com/TREX-CoE/trexio/pull/118

Full Changelog: https://github.com/TREX-CoE/trexio/compare/v2.3.1...v2.3.2

- C
Published by scemama almost 3 years ago

trexio - 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: https://github.com/TREX-CoE/trexio/compare/v2.3.0...v2.3.1

- C
Published by scemama almost 3 years ago

trexio - 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 trexiohasgroup functionality by @q-posev in https://github.com/TREX-CoE/trexio/pull/95
  • Add UHF possibility by @scemama in https://github.com/TREX-CoE/trexio/pull/96
  • Added CSF group by @scemama in https://github.com/TREX-CoE/trexio/pull/97
  • Update Debian files by @q-posev in https://github.com/TREX-CoE/trexio/pull/100
  • Float buffered, stateless formatting and flexible sparse compression by @q-posev in https://github.com/TREX-CoE/trexio/pull/101
  • Fix Fortran interface on 32-bit archs by @q-posev in https://github.com/TREX-CoE/trexio/pull/103
  • Added Cholesky decomposition of ERI and RDM by @scemama in https://github.com/TREX-CoE/trexio/pull/104
  • Fixed dimensions by @scemama in https://github.com/TREX-CoE/trexio/pull/105
  • Add grid group by @q-posev in https://github.com/TREX-CoE/trexio/pull/99
  • Amplitudes by @scemama in https://github.com/TREX-CoE/trexio/pull/106
  • Jastrow by @scemama in https://github.com/TREX-CoE/trexio/pull/98
  • Added trexio_cp by @scemama in https://github.com/TREX-CoE/trexio/pull/107
  • Jastrow mu by @AbdAmmar in https://github.com/TREX-CoE/trexio/pull/108
  • Introduced phase change by @scemama in https://github.com/TREX-CoE/trexio/pull/109
  • Removed dependency on hdf5_hl library by @scemama in https://github.com/TREX-CoE/trexio/pull/110
  • Reducing scope of variables by @scemama in https://github.com/TREX-CoE/trexio/pull/114

  • made unique_rank a preprocessor variable by @scemama in https://github.com/TREX-CoE/trexio/pull/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: https://github.com/TREX-CoE/trexio/compare/v2.2.0...v2.3.0

- C
Published by q-posev almost 3 years ago

trexio - v2.2.3

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

- C
Published by q-posev over 3 years ago

trexio - 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 https://github.com/TREX-CoE/trexio/pull/75
  • Build and ISOCBINDING fixes by @plopezrios in https://github.com/TREX-CoE/trexio/pull/74 and https://github.com/TREX-CoE/trexio/pull/77
  • Add trexio_info function by @q-posev in https://github.com/TREX-CoE/trexio/pull/78
  • Add unsafe open mode by @q-posev in https://github.com/TREX-CoE/trexio/pull/79
  • Add auto backend by @q-posev in https://github.com/TREX-CoE/trexio/pull/80
  • refactor trexio_text_read_group set of functions to read data in an arbitrary order by @q-posev in https://github.com/TREX-CoE/trexio/pull/82
  • Debian packaging by @q-posev in https://github.com/TREX-CoE/trexio/pull/84
  • Pseudo by @scemama in https://github.com/TREX-CoE/trexio/pull/86
  • Electron coordinates by @scemama in https://github.com/TREX-CoE/trexio/pull/89
  • Add I/O for determinants by @q-posev in https://github.com/TREX-CoE/trexio/pull/91
  • Add ingredients for periodic calculations by @q-posev in https://github.com/TREX-CoE/trexio/pull/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 https://github.com/TREX-CoE/trexio/pull/74

Contributors

A total of 3 people contributed to this release.

  • Anthony Scemama
  • Evgeny Posenitskiy
  • Pablo Lopez Rios

Full Changelog: https://github.com/TREX-CoE/trexio/compare/v2.1.0...v2.2.0

- C
Published by q-posev over 3 years ago

trexio - 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 https://github.com/TREX-CoE/trexio/pull/66
  • Optional compilation without HDF5 by @q-posev in https://github.com/TREX-CoE/trexio/pull/67
  • Support for CMake build-system and GNU Guix package management by @q-posev in https://github.com/TREX-CoE/trexio/pull/69
  • Add sparse datasets by @q-posev in https://github.com/TREX-CoE/trexio/pull/70
  • Add Python API for sparse datasets by @q-posev in https://github.com/TREX-CoE/trexio/pull/71

  • Automate build and upload of CPython wheels by @q-posev in https://github.com/TREX-CoE/trexio/pull/72

  • Documentation: changed ordering of AOs in spherical basis

Contributors

A total of 2 people contributed to this release.

  • Anthony Scemama
  • Evgeny Posenitskiy

- C
Published by q-posev about 4 years ago

trexio - 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

- C
Published by q-posev over 4 years ago

trexio - 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

- C
Published by scemama over 4 years ago

trexio - 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

- C
Published by q-posev over 4 years ago

trexio - 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

- C
Published by q-posev over 4 years ago

trexio - Alpha version

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

- C
Published by scemama almost 5 years ago