Ubuntu
mpqc package

mpqc 2.3.1-15 source package in Ubuntu

Changelog

mpqc (2.3.1-15) unstable; urgency=low


  [ Michael Banck ]
  * debian/rules (override_dh_auto_test): Update OMPI_MCA environment variable
    to orte_rsh_agent as the original plm_rsh_agent variable is deprecated.
  * debian/control (Build-Depends, mpqc-support/Depends): Replaced tk8.4 with
    default tk, thanks to Sergei Golovan; closes: #725347.
  * debian/upstream: Updated Repository URLs to Github.

  [ Daniel Leidert ]
  * debian/control (Uploaders): Removed myself.
  * debian/upstream: Added.

 -- Michael Banck <email address hidden>  Thu, 24 Oct 2013 20:53:09 +0200

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_2.3.1-15.dsc 1.6 KiB e1c81d4ec9eb292c2c5baa740464f91828d0cca12784dcecddf80a845826b6e3
mpqc_2.3.1.orig.tar.gz 3.4 MiB 94df3ed53069db977f97cac9334bed32ac8eaf26ee187a1e89b8a037ce51f5d2
mpqc_2.3.1-15.debian.tar.gz 31.5 KiB 277ddd27d6c17b32a17c0b2bbc3c8a81381fa518772e9b2ecf6a9a22a778041b

Available diffs

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:
  * 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).

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.