Bug#640718: marked as done (ITP: aces3 -- Advanced Concepts in Electronic Structure III)
Your message dated Sun, 11 Sep 2011 12:02:17 +0000
with message-id <E1R2ijp-0002ur-Ow@franck.debian.org>
and subject line Bug#640718: fixed in aces3 3.0.6-1
has caused the Debian Bug report #640718,
regarding ITP: aces3 -- Advanced Concepts in Electronic Structure III
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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--
640718: http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=640718
Debian Bug Tracking System
Contact owner@bugs.debian.org with problems
--- Begin Message ---
Package: wnpp
Severity: wishlist
Owner: Michael Banck <mbanck@debian.org>
* Package name : aces3
Version : 3.0.6
Upstream Author : Quantum Theory Project, University of Florida
* URL : http://www.qtp.ufl.edu/ACES/
* License : GPL
Programming Lang: C, Fortran
Description : Advanced Concepts in Electronic Structure III
ACESIII is an electronic structure calculation program with a focus on
correlated methods. It is the parallel successor to ACESII, employing
the Super Instruction Assembly Language (SIAL) as parallelization
framework. Features include:
.
Energies, analytic gradients and analytic hessians for the following
methods:
* Restricted/unrestricted spin or restricted open-shell Hartree-Fock
* (HF)
* Second-order Moeller-Plesset pertubation theory (MP2)
.
Energies and analytic gradients for the following methods:
* Coupled cluster singles and doubles (CCSD)
.
Additionally, it can compute energies for the following methods:
* Coupled cluster singles and doubles with pertubative triples
* (CCSD(T))
* Configuration interaction singles and doubles
.
Excited states can be calculated by the following methods:
* Configuration interaction singles and doubles
* Coupled cluster equation-of-motion (EOM-CC)
.
It also includes an internal coordinate geometry optimizer. If
analytic gradients are not available, numerical gradients via finite
differences are used.
Cheers,
Michael
--- End Message ---
--- Begin Message ---
Source: aces3
Source-Version: 3.0.6-1
We believe that the bug you reported is fixed in the latest version of
aces3, which is due to be installed in the Debian FTP archive:
aces3_3.0.6-1.debian.tar.gz
to main/a/aces3/aces3_3.0.6-1.debian.tar.gz
aces3_3.0.6-1.dsc
to main/a/aces3/aces3_3.0.6-1.dsc
aces3_3.0.6-1_i386.deb
to main/a/aces3/aces3_3.0.6-1_i386.deb
aces3_3.0.6.orig.tar.gz
to main/a/aces3/aces3_3.0.6.orig.tar.gz
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 640718@bugs.debian.org,
and the maintainer will reopen the bug report if appropriate.
Debian distribution maintenance software
pp.
Michael Banck <mbanck@debian.org> (supplier of updated aces3 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@debian.org)
-----BEGIN PGP SIGNED MESSAGE-----
Hash: RIPEMD160
Format: 1.8
Date: Tue, 06 Sep 2011 22:05:11 +0200
Source: aces3
Binary: aces3
Architecture: source i386
Version: 3.0.6-1
Distribution: unstable
Urgency: low
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
aces3 - Advanced Concepts in Electronic Structure III
Closes: 640718
Changes:
aces3 (3.0.6-1) unstable; urgency=low
.
* Initial upload (Closes: #640718)
Checksums-Sha1:
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Checksums-Sha256:
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Files:
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--- End Message ---
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