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Source: mpqc
Priority: optional
Section: science
Maintainer: Michael Banck <mbanck@debian.org>
Build-Depends: debhelper (>> 3.0.0), dpatch, perl, flex, bison, refblas3-dev, lapack3-dev, g77
Build-Depends-Indep: doxygen
Standards-Version: 3.6.1.0
Package: libsc-dev
Architecture: any
Section: libdevel
Depends: libsc7 (= ${Source-Version})
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.
.
These are the static libraries and header files.
Package: libsc7
Architecture: any
Section: libs
Depends: ${shlibs:Depends}
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.
.
These are the shared libraries.
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
Architecture: any
Section: science
Depends: ${shlibs:Depends}
Suggests: mpqc-support
Description: The Massively Parallel Quantum Chemistry Program
MPQC computes the properties of molecules through ab-initio methods. It can
compute closed shell and general restricted open shell Hartree-Fock energies
and gradients, density functional theory energies and gradients, second order
open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory
(ZAPT2) energies, and second order closed shell Moeller-Plesset perturbation
theory energies and gradients. It also includes an internal coordinate
geometry optimizer.
.
MPQC is build upon the Scientific Computing Toolkit (SC).
Package: mpqc-support
Architecture: any
Section: science
Depends: mpqc, tk8.4 | wish, ${perl:Depends}
Description: Support programs and tools for MPQC
MPQC computes the properties of molecules through ab-initio methods.
.
This package includes Perl modules to parse the output, Emacs-modes to
faciliate editing mpqc files and molrender, a program to output the
molecules in OOGL-format.
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