Releases: TREX-CoE/trexio
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
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 withstate_id
attribute .git
folder is no longer needed to activateTREXIO_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
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
(seewith ... 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
-
Support for CMake build-system and GNU Guix package management by @q-posev in #69
-
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
andbasis
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