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and subject line Bug#116157: fixed in mpqc 2.0.0-1
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Date: Thu, 18 Oct 2001 22:08:31 +0200
To: [EMAIL PROTECTED]
Subject: ITP: mpqc -- The Massively Parallel Quantum Chemistry Program
Message-ID: <[EMAIL PROTECTED]>
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From: Michael Banck <[EMAIL PROTECTED]>
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Package: wnpp
Severity: wishlist
License: gpl/lgpl
Homepage: http://aros.ca.sandia.gov/~cljanss/mpqc
Description: The Massively Parallel Quantum Chemistry Program
MPQC computes the properties of molecules through ab-initio methods. It c=
an
compute closed shell and general restricted open shell Hartree-Fock energi=
es
and gradients, density functional theory energies and gradients, second or=
der
open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory
(ZAPT2) energies, and second order closed shell Moeller-Plesset perturbati=
on
theory energies and gradients. It also includes an internal coordinate
geometry optimizer.
.
MPQC is build upon the Scientific Computing Toolkit (SC)
Description: The Scientific Computing Toolkit(SC)
The Scientific Computing toolkit (SC) provides C++ class libraries for
scientific computation. Included are classes for managing memory, saving =
and
restoring the state of objects, reading objects from an input file, parall=
el
communication, matrix algebra, among others.
.
Class libraries supporting quantum chemistry applications are provided with
this distribution of SC.
=20
I am not quite sure about the package layout, SC will probably go into
libsc2, libsc-dev (I called them libmpqc* so far, but I believe libsc*=20
is more appropriate); there might be a [mpqc|libsc]-doc package.
mpqc, libsc2 and libsc-dev .deb's take about 10MBytes together, I have=20
neighter got enough webspace nor bandwidth to upload .deb's right now
(and master hasn't got g77 installed, so I can't build there), but you
can fetch the current preliminary sources from
http://home.t-online.de/home/mbanck/debian/mpqc_2.0.0-1.diff.gz
http://home.t-online.de/home/mbanck/debian/mpqc_2.0.0.orig.tar.gz
http://home.t-online.de/home/mbanck/debian/mpqc_2.0.0-1.dsc
Actually, I would appreciate some feedback, as this is my first major
binary/library-package.
but beware, it takes some time to build (on my K6-III-400 anyway...)
I will follow-up on this with .deb-download URLs as soon as I come=20
around uploading them.
cheers,
Michael
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Received: (at 116157-close) by bugs.debian.org; 19 Dec 2001 20:49:36 +0000
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From: Michael Banck <[EMAIL PROTECTED]>
To: [EMAIL PROTECTED]
X-Katie: $Revision: 1.66 $
Subject: Bug#116157: fixed in mpqc 2.0.0-1
Message-Id: <[EMAIL PROTECTED]>
Sender: James Troup <[EMAIL PROTECTED]>
Date: Wed, 19 Dec 2001 15:11:47 -0500
Delivered-To: [EMAIL PROTECTED]
We believe that the bug you reported is fixed in the latest version of
mpqc, which has been installed in the Debian FTP archive:
libsc-dev_2.0.0-1_i386.deb
to pool/main/m/mpqc/libsc-dev_2.0.0-1_i386.deb
libsc-doc_2.0.0-1_all.deb
to pool/main/m/mpqc/libsc-doc_2.0.0-1_all.deb
libsc0_2.0.0-1_i386.deb
to pool/main/m/mpqc/libsc0_2.0.0-1_i386.deb
mpqc_2.0.0-1.diff.gz
to pool/main/m/mpqc/mpqc_2.0.0-1.diff.gz
mpqc_2.0.0-1.dsc
to pool/main/m/mpqc/mpqc_2.0.0-1.dsc
mpqc_2.0.0-1_i386.deb
to pool/main/m/mpqc/mpqc_2.0.0-1_i386.deb
mpqc_2.0.0.orig.tar.gz
to pool/main/m/mpqc/mpqc_2.0.0.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 [EMAIL PROTECTED],
and the maintainer will reopen the bug report if appropriate.
Debian distribution maintenance software
pp.
Michael Banck <[EMAIL PROTECTED]> (supplier of updated mpqc 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])
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Format: 1.7
Date: Sun, 9 Dec 2001 12:44:59 +0100
Source: mpqc
Binary: libsc0 libsc-dev mpqc libsc-doc
Architecture: source i386 all
Version: 2.0.0-1
Distribution: unstable
Urgency: low
Maintainer: Michael Banck <[EMAIL PROTECTED]>
Changed-By: Michael Banck <[EMAIL PROTECTED]>
Description:
libsc-dev - The Scientific Computing Toolkit (development version)
libsc-doc - The Scientific Computing Toolkit (Documentation)
libsc0 - The Scientific Computing Toolkit
mpqc - The Massively Parallel Quantum Chemistry Program
Closes: 116157
Changes:
mpqc (2.0.0-1) unstable; urgency=low
.
* Initial Release; closes: #116157
* Compiled manpages for mpqc, sc-config, scls and scpr from
the documentation
* Changed files.cc and atominfo.cc to look for data files
in DATADIR instead of INSTALLED_SCLIBDIR
* Added AC_DEFINE for DATADIR in configure.in and scconfig.h
* Changed all library names from lib* to libSC* in agreement with
upstream
* Added some distclean rules to various Makefiles
* Changed sc-config to honor $includedir instead of $prefix/include
* Added a SO-name for shared libraries, starting with 0:0:0
Files:
42691488f60663b2f797642ce348c794 676 science optional mpqc_2.0.0-1.dsc
94c6d5341afdb363024eea8e5e7a9400 1750487 science optional
mpqc_2.0.0.orig.tar.gz
63cc18be3a77e360fff119f511ec2633 16803 science optional mpqc_2.0.0-1.diff.gz
a82d1f8017fe5f1c699337df8a532487 4636804 devel optional
libsc-dev_2.0.0-1_i386.deb
87b6a28227620208f16e1bb491aa03a6 2197936 libs optional libsc0_2.0.0-1_i386.deb
e9bd4ac1f750e5b48b6b18e3127a17fd 1271704 doc optional libsc-doc_2.0.0-1_all.deb
16874f32eaa2cf35ffecb42084b456f8 201790 science optional mpqc_2.0.0-1_i386.deb
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