Your message dated Tue, 04 Oct 2022 18:00:16 +0000
with message-id <e1ofmdi-009n1k...@fasolo.debian.org>
and subject line Bug#1020557: fixed in xtb 6.5.1-1
has caused the Debian Bug report #1020557,
regarding ITP: xtb -- semiempirical extended tight-binding program package
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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--
1020557: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=1020557
Debian Bug Tracking System
Contact ow...@bugs.debian.org with problems
--- Begin Message ---
Package: wnpp
Owner: Andrius Merkys <mer...@debian.org>
Severity: wishlist
* Package name : xtb
Version : 6.5.1
Upstream Author : Sebastian Ehlert
* URL : https://github.com/grimme-lab/xtb
* License : LGPL-3+
Programming Lang: C, Fortran
Description : semiempirical extended tight-binding program package
xtb program performs semiempirical quantummechanical calculations. The
underlying effective Hamiltonian is derived from density functional
tight binding (DFTB). This implementation of the xTB Hamiltonian is
currently compatible with the zeroth, first and second level
parametrisation for geometries, frequencies and non-covalent
interactions (GFN) as well as with the ionisation potential and electron
affinity (IPEA) parametrisation of the GFN1 Hamiltonian. The generalized
born (GB) model with solvent accessable surface area (SASA) is also
available available in this version. Ground state calculations for the
simplified Tamm-Danceoff approximation (sTDA) with the vTB model are
currently not implemented.
Remark: This package is to be maintained with Debichem Team at
https://salsa.debian.org/debichem-team/xtb
--- End Message ---
--- Begin Message ---
Source: xtb
Source-Version: 6.5.1-1
Done: Andrius Merkys <mer...@debian.org>
We believe that the bug you reported is fixed in the latest version of
xtb, 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 1020...@bugs.debian.org,
and the maintainer will reopen the bug report if appropriate.
Debian distribution maintenance software
pp.
Andrius Merkys <mer...@debian.org> (supplier of updated xtb 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 ftpmas...@ftp-master.debian.org)
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA512
Format: 1.8
Date: Fri, 16 Sep 2022 09:04:29 -0400
Source: xtb
Binary: libxtb-dev libxtb6 libxtb6-dbgsym xtb xtb-dbgsym
Architecture: source amd64
Version: 6.5.1-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-de...@lists.alioth.debian.org>
Changed-By: Andrius Merkys <mer...@debian.org>
Description:
libxtb-dev - development files for xtb
libxtb6 - shared library for xtb
xtb - semiempirical extended tight-binding program package
Closes: 1020557
Changes:
xtb (6.5.1-1) unstable; urgency=medium
.
* Initial release. (Closes: #1020557)
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Files:
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libxtb6-dbgsym_6.5.1-1_amd64.deb
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--- End Message ---