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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>
Build-Depends: autotools-dev,
bison,
chrpath,
debhelper,
doxygen,
flex,
gfortran,
libblas-dev,
liblapack-dev,
libint-dev,
mpi-default-bin,
mpi-default-dev,
perl,
tk,
dh-elpa
Standards-Version: 4.3.0
Homepage: http://www.mpqc.org
Vcs-Browser: https://salsa.debian.org/debichem-team/mpqc
Vcs-Git: https://salsa.debian.org/debichem-team/mpqc.git
Package: mpqc
Architecture: any
Depends: libsc-data (= ${source:Version}),
mpi-default-bin,
${misc:Depends},
${shlibs:Depends}
Breaks: mpqc-openmpi (<< 2.3.1-7)
Replaces: mpqc-openmpi (<< 2.3.1-7)
Suggests: mpqc-support
Description: 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 second-order Moeller-Plesset perturbation theory (MP2)
.
Additionally, it can compute energies for the following methods:
* Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
* 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: libsc7v5 (= ${binary:Version}),
mpi-default-dev,
${misc:Depends},
${shlibs:Depends}
Suggests: libsc-doc
Description: Scientific Computing Toolkit (development files)
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: libsc7v5
Architecture: any
Section: libs
Depends: libsc-data (= ${source:Version}), ${misc:Depends}, ${shlibs:Depends}
Conflicts: libsc7
Replaces: libsc7
Description: Scientific Computing Toolkit (library)
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: ${misc:Depends}, ${shlibs:Depends}
Replaces: mpqc (<< 2.3.1-5)
Description: 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
Depends: ${misc:Depends}
Description: 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
Depends: mpqc, tk, ${misc:Depends}, ${perl:Depends}, ${shlibs:Depends}, ${elpa:Depends}
Description: Massively Parallel Quantum Chemistry Program (support tools)
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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