Package: wnpp Severity: wishlist Owner: Evgeny <posenits...@irsamc.ups-tlse.fr>
* Package name : trexio Version : 2.2.0 Upstream Author : Evgeny Posenitskiy <posenits...@irsamc.ups-tlse.fr> * URL : https://github.com/TREX-CoE/trexio * License : (BSD) Programming Lang: (C, C++, Fortran, Python) Description : TREX I/O library and data format to exchange the quantum chemistry data. The TREXIO library is an open-source software for the quantum chemistry community. It allows to efficiently write and read data in a common format using the default back end which relied on the HDF5 library. TREXIO has been developed within the TREX-CoE project and it is now a hard dependency of several scientific codes including Quantum Package, QMC=Chem, CHAMP, GammCor, QMCkl etc. Moreover, TREXIO has bindings in the OCaml programming language and having a Debian package for it would simplify the installation experience for OCaml users. For now, it would be nice to package at least the C library with the Fortran binding as these are the most commonly used ones. Having a C library installed via Debian will simplify a lot development of binding with languages like Rust, OCaml and Julia. The build system relies on Autotools to build and install the shared C library `libtrexio`. It provides additional `m4` macros to detect the HDF5 library and some other dependencies. We can already produce debian package on the user machine and I wrote a short README about it here: https://github.com/TREX-CoE/trexio/blob/master/debian/README.md. It requires only the Autotools-generated distribution tarball. TREXIO default dependencies are (when building from the distribution tarball, not from the GitHub repository clone): - libc - C compiler (gcc/icc/clang) - Autotools (autoconf >= 2.69, automake >= 1.11, libtool >= 2.2) or CMake (>= 3.16) - Fortran compiler (gfortran/ifort) [can be disabled at the `configure` time] - HDF5 library (>= 1.8) for high-performance I/O [can be disabled at the `configure` time] This package can be particularly interesting for the Debichem team (https://wiki.debian.org/Debichem) and, in particular, for the *Input prepataion and output processing* subsection: https://blends.debian.org/debichem/tasks/input-generation-output-processing To the best of our knowledge, TREXIO is the first package that attemps to unify data exchange. However, there are some Python packages like `cclib` that can parse the output of some chemistry programs and convert them into other formats. However, they do not provide a uniform API that can be used within the chemistry programs to *a priori* write/read data in a common format. As this is my first packaging attempt, I do not know about the best practices and would appreciate any piece of advice.
