Your message dated Fri, 10 Jul 2015 07:00:18 +0000
with message-id <e1zdsie-0000ss...@franck.debian.org>
and subject line Bug#771112: fixed in chemps2 1.5-1
has caused the Debian Bug report #771112,
regarding ITP: chemps2 -- spin-adapted DMRG for ab initio quantum chemistry
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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immediately.)
--
771112: http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=771112
Debian Bug Tracking System
Contact ow...@bugs.debian.org with problems
--- Begin Message ---
Package: wnpp
Severity: wishlist
Owner: Sebastian Wouters <sebastianwout...@gmail.com>
* Package name : chemps2
Version : 1.4
Upstream Author : Sebastian Wouters <sebastianwout...@gmail.com>
* URL : https://github.com/SebWouters/CheMPS2
* License : GPLv2
Programming Lang: C++, Python
Description : spin-adapted DMRG for ab initio quantum chemistry
chemps2 provides a free open-source spin-adapted implementation of the
density
matrix renormalization group (DMRG) for ab initio quantum chemistry. This
method allows to obtain numerical accuracy in active spaces beyond the
capabilities of full configuration interaction. For the input Hamiltonian
and
targeted symmetry sector, the library performs successive DMRG sweeps
according to a user-defined convergence scheme. As output, the library
returns
the minimal encountered energy as well as the 2-RDM of the active space.
The
latter allows to calculate various properties, as well as the gradient and
Hessian for orbital rotations or nuclear displacements.
Usefulness: chemps2 will be needed for psi4 (http://www.psicode.org/),
horton (http://theochem.github.io/horton/), and
pyscf (https://github.com/sunqm/pyscf). psi4 is, and horton will
be, packaged for debian and redhat.
Maintaining: As the upstream author of chemps2, developed at Ghent
University,
I want my library to be useful for others. Therefore the
library
will be integrated in other quantum chemistry packages. Since I
have an ongoing employment in academia, I will continue to
maintain the upstream source as well as the package for this
intent.
--- End Message ---
--- Begin Message ---
Source: chemps2
Source-Version: 1.5-1
We believe that the bug you reported is fixed in the latest version of
chemps2, 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 771...@bugs.debian.org,
and the maintainer will reopen the bug report if appropriate.
Debian distribution maintenance software
pp.
Sebastian Wouters <sebastianwout...@gmail.com> (supplier of updated chemps2
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: SHA1
Format: 1.8
Date: Sun, 14 June 2015 13:17:33 -0400
Source: chemps2
Binary: libchemps2-1 libchemps2-dev chemps2-doc python-chemps2
Architecture: source all amd64
Version: 1.5-1
Distribution: unstable
Urgency: low
Maintainer: Debichem Team <debichem-de...@lists.alioth.debian.org>
Changed-By: Sebastian Wouters <sebastianwout...@gmail.com>
Description:
chemps2-doc - Documentation of the libchemps2-1 package
libchemps2-1 - Spin-adapted DMRG for ab initio quantum chemistry
libchemps2-dev - C++ headers, static library, and symlink for libchemps2-1
python-chemps2 - Python 2 interface for libchemps2-1
Closes: 771112
Changes:
chemps2 (1.5-1) unstable; urgency=low
.
* Initial release (Closes: #771112)
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libchemps2-dev_1.5-1_amd64.deb
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python-chemps2_1.5-1_amd64.deb
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