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Bug#1019387: marked as done (ITP: atomes -- an atomistic tool box)

Your message dated Sat, 26 Aug 2023 18:00:10 +0000
with message-id <E1qZxZy-00FfmV-QB@fasolo.debian.org>
and subject line Bug#1019387: fixed in atomes 1.1.12-1
has caused the Debian Bug report #1019387,
regarding ITP: atomes -- an atomistic tool box
to be marked as done.

This means that you claim that the problem has been dealt with.
If this is not the case it is now your responsibility to reopen the
Bug report if necessary, and/or fix the problem forthwith.

(NB: If you are a system administrator and have no idea what this
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-- 
1019387: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=1019387
Debian Bug Tracking System
Contact owner@bugs.debian.org with problems
--- Begin Message --- 
Package: wnpp
Severity: wishlist
Owner: Sébastien Le Roux <sebastien.leroux@ipcms.unistra.fr>
X-Debbugs-Cc: debian-devel@lists.debian.org

* Package name    : atomes
  Version         : 1.1.0
  Upstream Author : Sébastien Le Roux <sebastien.leroux@ipcms.unistra.fr>
* URL             : https://atomes.ipcms.fr/
* License         : AfferoGPLv3+
  Programming Lang: C, Fortran90, GLSL
  Description     : an atomistic tool box

Atomes is a cross-platform program developed around 3 main research
ideas: analyze, visualize, and edit/create 3D atomistic models.
Atomes offers a workspace that allows to have many projects opened simultaneously. 
The different projects in the workspace can exchange data: analysis results, atomic coordinates ...
By regrouping advanced analysis techniques, 3D visualization and 3D edition Atomes 
introduces innovative 3D rendering possibilities and intuitive utilizations of the calculation results.
Atomes also provides an advanced input preparation system 
for calculations using well known molecular dynamics codes:
  Classical MD : DL-POLY [1] and LAMMPS [2]
  ab-initio MD : CPMD [3] and CP2K [4]
  QM-MM MD : CPMD [3] and CP2K [4]
To prepare the input files for these calculations is likely to be the key, 
and most complicated step towards MD simulations. Atomes offers a user-friendly assistant 
to help and guide the user step by step to achieve this crucial step.

Among the many reasons I could think of, to help you understand why you
should consider Atomes seriously, I will pick 3: 

1) Atomes offers various physico-chemical analysis tools for 3D atomistic
models, to my knowledge there is no software packaged by Debian that
provides these kind of tools. Atomes also offers a complete graph
edition system, so that calculations results are analyzed, prepared for 
publication, within the software it-self.  
These calculations are parallelized in OpenMP. 

2) Atomes is designed to handle millions of atoms large systems, 
this is true for both the calculation and the visualization parts of the
program. I invite the reviewer of this ITP to compare Atomes
performances, to open and visualize large CIF file [5] or large PDB file [6] 
with other softwares packaged for Debian, like avogadro [7] or GChem3D [8]

3) Atomes provided several tools to build 3D atomistic models and 
design materials: advanced crystal builder, surface creation and
passivation ... these tools and are usually found only in commercial softwares,
and simply did not have counterparts in the open source community before Atomes.

For the time being I am the sole developer/maintener of Atomes, 
and I spend a significant part of my professional time to do so. 

Sources are hosted on Github:

Atomes sources:          https://github.com/Slookeur/Atomes
Atomes DEB sources:      https://github.com/Slookeur/Atomes-deb-build

Yes I am looking for a sponsor, this is my first Debian package, 
so I am actually looking for all the help I can get. 
I am willing to spend time to learn how to do things properly 
to get Atomes approved by the Debian community and ultimately packaged. 
If the proper way to do that is inside a packaging team then I think
the "Debian Scientific Computing Team" is likely to be the most
appropriate place to start.

I am looking forward to your reply and advise. 

Best regards.

Sébastien Le Roux

References:

[1]    "https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx"; 
[2]    "https://lammps.sandia.gov"; 
[3]    "http://www.cpmd.org"; 
[4]    "http://cp2k.berlios.de";
[5]    "https://www.rcsb.org/structure/3j3q";
[6]    "https://www.rcsb.org/structure/2OGM";
[7]    "https://avogadro.cc";
[8]    "https://gchemutils.nongnu.org/gchem3d.html";

--- End Message ---
--- Begin Message --- 
Source: atomes
Source-Version: 1.1.12-1
Done: Sébastien Le Roux <sebastien.leroux@ipcms.unistra.fr>

We believe that the bug you reported is fixed in the latest version of
atomes, which is due to be installed in the Debian FTP archive.

A summary of the changes between this version and the previous one is
attached.

Thank you for reporting the bug, which will now be closed.  If you
have further comments please address them to 1019387@bugs.debian.org,
and the maintainer will reopen the bug report if appropriate.

Debian distribution maintenance software
pp.
Sébastien Le Roux <sebastien.leroux@ipcms.unistra.fr> (supplier of updated atomes package)

(This message was generated automatically at their request; if you
believe that there is a problem with it please contact the archive
administrators by mailing ftpmaster@ftp-master.debian.org)


-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA512

Format: 1.8
Date: Mon, 17 Jul 2023 17:26:00 +0200
Source: atomes
Binary: atomes atomes-data atomes-dbgsym
Architecture: source all amd64
Version: 1.1.12-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Sébastien Le Roux <sebastien.leroux@ipcms.unistra.fr>
Description:
 atomes     - atomic-scale 3D modeling toolbox
 atomes-data - atomic-scale 3D modeling toolbox (data)
Closes: 1019387
Changes:
 atomes (1.1.12-1) unstable; urgency=medium
 .
   * Initial release (Closes: #1019387)
Checksums-Sha1:
 3a565d670fd005e08e40a166940f7b4c844e61f7 2198 atomes_1.1.12-1.dsc
 e7230d03c143e842106c2e8fdf70412458470398 3319814 atomes_1.1.12.orig.tar.gz
 8463a8a277c8c29aca1e002a7d3194563b37bdad 13884 atomes_1.1.12-1.debian.tar.xz
 1ae31acb068a374df4d95e40caf0ec07a39d1bf2 1144132 atomes-data_1.1.12-1_all.deb
 149497ac4c659b7a22e6d12c7484f43fa65f6a95 1746916 atomes-dbgsym_1.1.12-1_amd64.deb
 13c70718e733ebeeefd09cf7fefbfb686b30ed74 16660 atomes_1.1.12-1_amd64.buildinfo
 49e6b758b571ebfabf6f4cb4480da0f66057619f 965280 atomes_1.1.12-1_amd64.deb
Checksums-Sha256:
 d20d87dfd07f24d39068cbd1ceed2c15d2da2ad14d97393ccb9d00d77ef37908 2198 atomes_1.1.12-1.dsc
 f02ec51d3b8cd9519840da342c207089eca7993278958d1b095d4a510b14fe45 3319814 atomes_1.1.12.orig.tar.gz
 75b61b3a735040ac15cb41d203cd92d719b4fc621e7597a2b180d508e99149b0 13884 atomes_1.1.12-1.debian.tar.xz
 de061146e09657207559bef578f3cf36d28aae6a9ee9e4b7fd8b08b78f44db27 1144132 atomes-data_1.1.12-1_all.deb
 74146bb299ad69747c629ed795811d5b282f492cfd6f8d6e7c24206e8d21c100 1746916 atomes-dbgsym_1.1.12-1_amd64.deb
 8da1f823eed6e50110fe45bdddad6ff0b10d649880c84bcf9d6d95697141587e 16660 atomes_1.1.12-1_amd64.buildinfo
 9f94dd85a6dca61c477d53cc886f12dac7ac1281524328766ec07001486377b0 965280 atomes_1.1.12-1_amd64.deb
Files:
 8026e510553ee7b1243c2ec3cfeff128 2198 science optional atomes_1.1.12-1.dsc
 0bfa9b0a74c2363f54c28986cbf9e3f4 3319814 science optional atomes_1.1.12.orig.tar.gz
 6d45383d9d578a0aaf601df6381e861a 13884 science optional atomes_1.1.12-1.debian.tar.xz
 dbe726324c499452d805c97ff30322b5 1144132 science optional atomes-data_1.1.12-1_all.deb
 0b6c43a36b3c1e4ab2a77c8c74020ad9 1746916 debug optional atomes-dbgsym_1.1.12-1_amd64.deb
 1bc01491aac260ded7c9c8a0c136efd2 16660 science optional atomes_1.1.12-1_amd64.buildinfo
 d883d4543c50f0cf45de905b0e14ffb9 965280 science optional atomes_1.1.12-1_amd64.deb

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