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mpqc-openmpi

Massively Parallel Quantum Chemistry Program (OpenMPI transitional package)

Variants:
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.

Homepage:
Package version:2.3.1-14
Architecture:all
Distribution:Debian
Filename:mpqc-openmpi_2.3.1-14_all.deb

/usr/share/doc/mpqc-openmpi/changelog.Debian.gz

mpqc (2.3.1-14) unstable; urgency=low

  * debian/rules (override_dh_auto_test): Set OMPI_MCA_plm_rsh_agent
    environment variable to make test suite run in a chroot.
  * debian/rules (override_dh_auto_test): Only run testsuite if
    DEB_BUILD_OPTIONS does not contain `nocheck', as per policy.

 -- Michael Banck <mbanck@debian.org>  Sat, 24 Mar 2012 11:16:56 +0100

mpqc (2.3.1-13) unstable; urg
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/usr/share/doc/mpqc-openmpi/changelog.gz

                           MPQC REVISION HISTORY

Following is a brief summary of changes made in each release of MPQC.

  * 2006-03-22: MPQC-2.3.1
     o MCSearch added for cubic interpolation during quasi-Newton line
       searches.
     o Added KMLYP method.
     o Updated libtool to version 1.5.22.
     o SumDenFunctional returns correct HF exchange coefficient when using
       nested ACM f
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/usr/share/doc/mpqc-openmpi/copyright

This package was debianized by Michael Banck <mbanck@debian.org> 
on Sat, 13 Oct 2001.

It was downloaded from:

    http://downloads.sourceforge.net/mpqc/

Upstream Authors:

    Curtis L. Janssen <cljanss@aros.ca.sandia.gov>
    Edward Seidl <seidl@janed.com>
    Ida Nielsen <ida@kemi.aau.dk>
    Edward Valeev <edward.valeev@chemistry.gatech.edu>
    Joseph Kenny <jpkenny@sandia.gov>

Copyright:
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