Your message dated Tue, 4 Oct 2022 13:58:47 +0300
with message-id <aeee13fb-cee3-46b1-9370-0a2ca49c1...@debian.org>
and subject line 1020772: accepted to unstable, closing
has caused the Debian Bug report #1020772,
regarding ITP: trexio -- TREX I/O library and data format to exchange the
quantum chemistry data.
to be marked as done.
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If this is not the case it is now your responsibility to reopen the
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1020772: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=1020772
Debian Bug Tracking System
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--- Begin Message ---
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.
--- End Message ---
--- Begin Message ---
Version: 2.2.3-2
Closing ITP bug which was not closed automatically.
Andrius
--- End Message ---
