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mpqc-support

Massively Parallel Quantum Chemistry Program (support tools)

Variants:
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.

Homepage:
Package version:2.3.1-14
Architecture:powerpc
Distribution:Debian
Filename:mpqc-support_2.3.1-14_powerpc.deb

/usr/share/man/man1/molrender.1.gz

MOLRENDER(1)                                            MOLRENDER(1)



NAME
       molrender - render a molecule input file in a variety of ways

SYNOPSIS
       molrender  [  -model  {  ball | stick | conolly } ] [ -render
       render ] [ -pdb | -keyval ] [ -keyword  keyword  ]  [  -level
       integer ]

DESCRIPTION
       molrender  reads a molecule from an input file and can render
       
more»

/usr/share/man/man1/mpqcval.1.gz

MPQCVAL(1)                                                MPQCVAL(1)



NAME
       mpqcval - run the mpqc validation suite

       chkmpqcval - check the .out files for correctness


SYNOPSIS
       mpqcval [files]

       chkmpqcval


DESCRIPTION
       The  mpqcval  tool runs the whole mpqc validation suite or at
       least the part of it specified.

       The chkmpqcval tool checks the .out
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/usr/share/man/man1/tkmolrender.1.gz

TKMOLRENDER(1)                                        TKMOLRENDER(1)



NAME
       tkmolrender - graphical frontend to the molrender utility

SYNOPSIS
       tkmolrender

DESCRIPTION
       tkmolrender  is  a  simple  GUI to let you set up the molren‐
       der(1) options.

OPTIONS
       There are no options you can use.

SEE ALSO
       molrender(1)



Version 2                    21 Feb 200
more»

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

mpqc (2.3.1-14) unstable; urgency=low

  * debian/rules (override_dh_auto_test): Set OMPI_MCA_plm_rs
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/usr/share/doc/mpqc-support/changelog.gz

                           MPQC REVISION HISTORY

Following is a brief summary of changes made in e
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/usr/share/doc/mpqc-support/copyright

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

It was downl
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