Ubuntu
mpqc package

mpqc 2.3.1-16build1 source package in Ubuntu

Changelog

mpqc (2.3.1-16build1) trusty; urgency=medium

  * No-change rebuild for libopenmpi1.3 -> libopenmpi1.6 transition.
 -- Logan Rosen <email address hidden>   Mon, 16 Dec 2013 00:09:01 -0500

Upload details

Uploaded by:
Logan Rosen
Uploaded to:
Trusty
Original maintainer:
Debichem Team
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Trusty release universe science

Downloads

File Size SHA-256 Checksum
mpqc_2.3.1.orig.tar.gz 3.4 MiB 94df3ed53069db977f97cac9334bed32ac8eaf26ee187a1e89b8a037ce51f5d2
mpqc_2.3.1-16build1.debian.tar.gz 31.8 KiB c4f9daacc8b1d26d4a7848ca0f786cf4c81d6329213961918f858c02f0710efe
mpqc_2.3.1-16build1.dsc 1.9 KiB b32f727bd4f4d800246ebd8e70b501249083c07033d1729577119921cd6c8f39

View changes file

Binary packages built by this source

libsc-data: No summary available for libsc-data in ubuntu utopic.

No description available for libsc-data in ubuntu utopic.

libsc-dev: No summary available for libsc-dev in ubuntu utopic.

No description available for libsc-dev in ubuntu utopic.

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: No summary available for mpqc-support in ubuntu utopic.

No description available for mpqc-support in ubuntu utopic.