Source: mpqc
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Section: science
Priority: optional
Build-Depends: bison,
               chrpath,
               debhelper-compat (= 12),
               dh-elpa,
               doxygen,
               flex,
               gfortran,
               libblas-dev,
               libint-dev,
               liblapack-dev,
               mpi-default-bin,
               mpi-default-dev,
               perl,
               tk,
               zlib1g-dev
Standards-Version: 4.5.0
Vcs-Browser: https://salsa.debian.org/debichem-team/mpqc
Vcs-Git: https://salsa.debian.org/debichem-team/mpqc.git
Homepage: http://www.mpqc.org
Rules-Requires-Root: no

Package: mpqc
Architecture: any
Depends: libsc-data (= ${source:Version}),
         mpi-default-bin,
         ${misc:Depends},
         ${shlibs:Depends}
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}
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,
         ${elpa:Depends},
         ${misc:Depends},
         ${perl:Depends},
         ${shlibs: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.