Your message dated Fri, 13 Feb 2026 03:13:46 +0000
with message-id <[email protected]>
and subject line Bug#1118506: fixed in moltemplate 2.22.4-2
has caused the Debian Bug report #1118506,
regarding ITP: moltemplate -- general cross-platform text-based molecule
builder for LAMMPS
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.
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--
1118506: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=1118506
Debian Bug Tracking System
Contact [email protected] with problems
--- Begin Message ---
Package: wnpp
Severity: wishlist
Owner: Drew Parsons <[email protected]>
X-Debbugs-Cc: [email protected], [email protected],
[email protected]
* Package name : moltemplate
Version : 2.22.4
Upstream Contact: Andrew Jewett <[email protected]>
* URL : https://moltemplate.org/
* License : MIT
Programming Lang: python
Description : general cross-platform text-based molecule builder for
LAMMPS
Moltemplate is a general cross-platform text-based molecule builder
for LAMMPS. Moltemplate was intended for building custom
coarse-grained molecular models, but it can be used to prepare
realistic all-atom simulations as well. It supports the ATB molecule
database, as well as a wide variety of existing force fields and
models including: OPLSAA (2023) , OPLSUA (2008) , LOPLS (2015) , AMBER
(GAFF,GAFF2) , DREIDING , COMPASS , MOLC , TraPPE (1998) , EFF , mW ,
ELBA (water) , and oxDNA2 . But it can also be used to build molecules
using any of the exotic force fields (and atom styles) available in
LAMMPS, including new force fields created by modifying the LAMMPS
source code. (Note: Careful selection of atom types is necessary.
Moltemplate does not support atom typing, and is not suitable for
all-atom protein simulations.) Molecules can be copied, combined, and
linked together as building-blocks to define new molecules
(hierarchically). Once built, individual molecules and subunits can be
customized (atoms, bonds, and subunits can be moved and deleted).
Moltemplate is inter-operable with ATB , LigParGen , AmberTools ,
OpenBabel , RED-server , VMD , topotools , PACKMOL , EMC , CellPACK ,
Vipster , struc2lammpsdf , and any other program that generates MOL2
or LAMMPS DATA (.lmpdat) files (by using the mol22lt.py and
ltemplify.py file converters).
moltemplate complements the lammps package, facilitating generation of
complex systems for computation with LAMMPS.
lammps is team-maintained by the Debian Science Maintainers
therefore it makes sense to maintain moltemplate in the same team.
--- End Message ---
--- Begin Message ---
Source: moltemplate
Source-Version: 2.22.4-2
Done: Drew Parsons <[email protected]>
We believe that the bug you reported is fixed in the latest version of
moltemplate, 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 [email protected],
and the maintainer will reopen the bug report if appropriate.
Debian distribution maintenance software
pp.
Drew Parsons <[email protected]> (supplier of updated moltemplate 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 [email protected])
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Hash: SHA512
Format: 1.8
Date: Thu, 12 Feb 2026 14:28:00 +0100
Source: moltemplate
Binary: moltemplate-doc python3-moltemplate
Architecture: source all
Version: 2.22.4-2
Distribution: unstable
Urgency: medium
Maintainer: Drew Parsons <[email protected]>
Changed-By: Drew Parsons <[email protected]>
Description:
moltemplate-doc - text-based molecule builder for LAMMPS (documentation)
python3-moltemplate - text-based molecule builder for LAMMPS
Closes: 1118506
Changes:
moltemplate (2.22.4-2) unstable; urgency=medium
.
* update debian/copyright
- moltemplate/nbody_by_type*.py uses the 3-clause BSD License
- label the main MIT licence as "Expat"
.
moltemplate (2.22.4-1) unstable; urgency=medium
.
* Initial release. (Closes: #1118506)
* python3-moltemplate.lintian-overrides ignores
script-with-language-extension warnings (*.py, *.sh).
Upstream keeps language extensions in script names, so
keep that practice to aid users following upstream documentation
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