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Source: mpqc
Priority: optional
Section: science
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>,
Daniel Leidert (dale) <daniel.leidert@wgdd.de>,
LI Daobing <lidaobing@gmail.com>
Build-Depends: debhelper (>> 5), dpatch, doxygen, perl, flex, bison, libblas-dev, liblapack-dev, libopenmpi-dev (>= 1.2.4-5) [alpha amd64 i386 ia64 powerpc kfreebsd-i386 kfreebsd-amd64 hurd-i386], gfortran, tk8.4 | wish
Standards-Version: 3.8.0
Vcs-Browser: http://svn.debian.org/wsvn/debichem/
Vcs-Svn: svn+ssh://svn.debian.org/svn/debichem/unstable/mpqc/
Homepage: http://www.mpqc.org
DM-Upload-Allowed: yes
Package: mpqc
Architecture: any
Section: science
Depends: ${shlibs:Depends}, libsc-data (= ${source:Version})
Conflicts: mpqc-openmpi
Replaces: mpqc-openmpi
Suggests: mpqc-support
Description: The Massively Parallel Quantum Chemistry Program
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
.
It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (HF)
* Density Functional Theory (DFT)
* Closed shell Moeller-Plesset pertubation theory (MP2)
.
Additionally, it can compute energies for the following methods:
* Second order open shell pertubation theory (OPT2[2])
* Z-averaged pertubation theory (ZAPT2)
.
It also includes an internal coordinate geometry optimizer.
.
MPQC is built upon the Scientific Computing Toolkit (SC).
Package: mpqc-openmpi
Architecture: alpha amd64 i386 ia64 powerpc kfreebsd-i386 kfreebsd-amd64 hurd-i386
Section: science
Depends: ${shlibs:Depends}, libsc-data (= ${source:Version})
Conflicts: mpqc
Replaces: mpqc
Suggests: mpqc-support
Description: The Massively Parallel Quantum Chemistry Program (OpenMPI Version)
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
.
It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (HF)
* Density Functional Theory (DFT)
* Closed shell Moeller-Plesset pertubation theory (MP2)
.
Additionally, it can compute energies for the following methods:
* Second order open shell pertubation theory (OPT2[2])
* Z-averaged pertubation theory (ZAPT2)
.
It also includes an internal coordinate geometry optimizer.
.
MPQC is built upon the Scientific Computing Toolkit (SC).
Package: libsc-dev
Architecture: any
Section: libdevel
Depends: libsc@SO_NAME@ (= ${binary:Version}), ${shlibs:Depends}
Suggests: libsc-doc
Description: The Scientific Computing Toolkit (development version)
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, parallel
communication, matrix algebra, among others.
.
Class libraries supporting quantum chemistry applications are provided with
this distribution of SC.
.
This package includes the static libraries and header files.
Package: libsc@SO_NAME@
Architecture: any
Section: libs
Depends: ${shlibs:Depends}, libsc-data (= ${source:Version})
Description: The Scientific Computing Toolkit
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, parallel
communication, matrix algebra, among others.
.
Class libraries supporting quantum chemistry applications are provided with
this distribution of SC.
.
This package includes the shared libraries.
Package: libsc-data
Architecture: all
Section: libs
Depends: ${shlibs:Depends}
Replaces: mpqc (<< 2.3.1-5)
Description: The Scientific Computing Toolkit (Basis Set and Atom Data)
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, parallel
communication, matrix algebra, among others.
.
Class libraries supporting quantum chemistry applications are provided with
this distribution of SC.
.
This package includes the basis set and atom data.
Package: libsc-doc
Architecture: all
Section: doc
Description: The Scientific Computing Toolkit (Documentation)
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, parallel
communication, matrix algebra, among others.
.
This package includes the HTML-documentation and the manpages of the classes.
Package: mpqc-support
Architecture: any
Section: science
Depends: mpqc | mpqc-openmpi, tk8.4 | wish, ${shlibs:Depends}, ${perl:Depends}
Description: Support programs and tools for MPQC
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
.
This package includes Perl modules to parse the output, Emacs-modes to
facilitate editing mpqc files and molrender, a program to output the
molecules in OOGL-format.
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