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