Ubuntu
mpqc package

mpqc 2.3.1-9 source package in Ubuntu

Changelog

mpqc (2.3.1-9) unstable; urgency=low


  * debian/libsc-dev.install: Install header files into the correct 
    directory; closes: #642668.
  * Merge with Ubuntu; closes: 642277.
  * debian/patches/12_sh4_build_fix.patch: New patch, filter out -little
    option from compile flags, thanks to Nobuhiro Iwamatsu; closes: #568947.
  * debian/patches/13_sed_delimiter_binNMU.patch: New patches, changes sed
    delimiters from "+" to "#" to avoid issues for binNMUs; closes: #618116.

 -- Michael Banck <email address hidden>  Tue, 01 Nov 2011 01:12:59 +0100

Upload details

Uploaded by:
Debichem Team
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any all
Section:
science
Urgency:
Low Urgency

See full publishing history Publishing

Series Pocket Published Component Section

Downloads

File Size SHA-256 Checksum
mpqc_2.3.1-9.dsc 1.6 KiB f20cf9921969a69fb81cea570b586ced2f20c1784fa850d2707fd52c6909e65d
mpqc_2.3.1.orig.tar.gz 3.4 MiB 94df3ed53069db977f97cac9334bed32ac8eaf26ee187a1e89b8a037ce51f5d2
mpqc_2.3.1-9.debian.tar.gz 30.7 KiB 61477320c39a8557a06ddc2f2b9cc301a90257e0a3dfa7a04579ff0ad85cf0fb

No changes file available.

Binary packages built by this source

libsc-data: 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.

libsc-dev: 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.

libsc-doc: 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.

libsc7: 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.

mpqc: 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 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).

mpqc-openmpi: Massively Parallel Quantum Chemistry Program (OpenMPI transitional package)

 MPQC is an ab-inito quantum chemistry program. It is especially designed
 to compute molecules in a highly parallelized fashion.
 .
 This package merely depends on the main (MPI-enabled) mpqc package.

mpqc-support: 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.