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Port details
mpqc-mpich Massively Parallel Quantum Computing library and program
2.3.1_25 science on this many watch lists=1 search for ports that depend on this port

There is no maintainer for this port.
Any concerns regarding this port should be directed to the FreeBSD Ports mailing list via ports@FreeBSD.org search for ports maintained by this maintainer
Port Added: 16 Jul 2002 07:03:50
Also Listed In: parallel
License: not specified in port


MPQC is the Massively Parallel Quantum Chemistry Program. It computes
properties of atoms and molecules from first principles using the time
independent Schrodinger equation. It runs on a wide range of architectures
ranging from individual workstations to symmetric multiprocessors to
massively parallel computers. Its design is object oriented, using  C++.

Capabilities
o Closed shell and general restricted open shell Hartree-Fock energies and
  gradients
o Second order open shell perturbation theory (OPT2[2]) and Z-averaged
  perturbation theory (ZAPT2) energies.
o Second order closed shell Moller-Plesset perturbation theory energies and
  gradients.
o Robust internal coordinate geometry optimizer that efficiently optimizes
  molecules with many degrees of freedom.

You can also validate your mpqc binaries when you employ other settings by:
% make validate >& validate.log &
(it may take few days, though)
For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html
or http://www.mpqc.org/mpqc-html/mpqcval.html

WWW: http://www.mpqc.org/
SVNWeb : Main Web Site : Distfiles Availability : PortsMon
Master port: science/mpqc

NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.

Required To Build:
  1. devel/doxygen
  2. graphics/graphviz
  3. textproc/gsed
  4. print/tex-formats
  5. lang/gcc
  6. devel/gmake
  7. devel/binutils
  8. devel/autoconf
  9. lang/perl5.16
Required To Run:
  1. lang/gcc
  2. lang/perl5.16
Required Libraries:
  1. science/libint
  2. net/mpich2
  3. math/blas
  4. math/lapack
  5. devel/libexecinfo
There are no ports dependent upon this port

To install the port: cd /usr/ports/science/mpqc-mpich/ && make install clean
To add the package: pkg install science/mpqc-mpich


Configuration Options
===> The following configuration options are available for mpqc-mpich-2.3.1_25:
     ATLAS=off: Link with ATLAS instead of BLAS
     DOCS=on: Generate html docs and manpages (heavy dependencies)
     ICC=off: Build with ICC compiler instead
     MPICH=on: Message-Passing Interface support
     OPTIFLAGS=off: Build with optimized flags
===> Use 'make config' to modify these settings

Master Sites:
  1. http://aarnet.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  2. http://distcache.FreeBSD.org/ports-distfiles/
  3. http://downloads.sourceforge.net/project/mpqc/mpqc/2.3.1/
  4. http://freefr.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  5. http://garr.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  6. http://heanet.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  7. http://hivelocity.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  8. http://ignum.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  9. http://internode.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  10. http://iweb.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  11. http://jaist.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  12. http://kaz.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  13. http://kent.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  14. http://master.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  15. http://nchc.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  16. http://ncu.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  17. http://netcologne.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  18. http://sunet.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  19. http://superb-dca3.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  20. http://switch.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  21. http://tenet.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  22. http://ufpr.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/
  23. http://waix.dl.sourceforge.net/project/mpqc/mpqc/2.3.1/

Number of commits found: 13

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
08 Sep 2014 00:20:04
Original commit files touched by this commit  2.3.1_22
Revision:367610
marino search for other commits by this committer
Stage science/mpqc and science/mpqc-mpich

 * reset maintainer
 * converted to options instead of WITH_* knobs
 * moved files/manpages to pkgplist
 * USES+= libtool
 * modernize
20 Sep 2013 22:48:31
Original commit files touched by this commit  2.3.1_16
Revision:327767
bapt search for other commits by this committer
Add NO_STAGE all over the place in preparation for the staging support (cat:
science)
10 Feb 2012 09:33:05
Original commit files touched by this commit  2.3.1_14
matthew search for other commits by this committer
Fix the two affected ports

PR:             163963
Approved by:    maho (maintainer) shaun (mentor)
19 Nov 2006 08:42:07
Original commit files touched by this commit  2.3.0
maho search for other commits by this committer
* Use BLAS instead of ATLAS if ATLAS doesn't exist.
* mpich part of mpqc-mpich is moved into mpqc port.
* now use mpich2 instead of mpich.
16 Aug 2004 12:13:32
Original commit files touched by this commit  2.2.1_1
maho search for other commits by this committer
USE_ICC -> WITH_ICC, and mpi support

Passed by:      portlint
07 Mar 2004 22:46:42
Original commit files touched by this commit  2.2.1_1
maho search for other commits by this committer
USE MASTERDIR when include Makefile

PR:     63730
Submitted by:  Mark Linimon <linimon@FreeBSD.org>
Suggestion by: Masafumi Otsune <info@otsune.com>
30 Aug 2003 01:40:58
Original commit files touched by this commit  2.1.4
maho search for other commits by this committer
Fixed build dependency

Submitted by:   bento
27 Jul 2003 07:31:27
Original commit files touched by this commit  2.1.3
maho search for other commits by this committer
Unbreak by clean-ups.

For unbreak:
a) location of .include "${.CURDIR}/../mpqc/Makefile"
   is just after the BUILD_DEPENDS to avoid override.

For clean-ups:
1) ${F77}->${FC}
2) Use ${LOCALBASE} for CONFIGURE_ARGS for mpqc-mpich
3) ${MASTERDIR}/files -> ${FILESDIR}
4) remove LIB_DEPENDS for mpqc-mpich (redundant)

Reported by:    bento's log
Reviewed by:    okazaki and sf
18 Nov 2002 06:58:42
Original commit files touched by this commit  2.1.1
maho search for other commits by this committer
Fix the problem mpqc and mpqc-mpich port
both produces packages have identical name.

Reviewed by:    knu(mentor)
31 Aug 2002 04:49:07
Original commit files touched by this commit  2.1.1
kris search for other commits by this committer
Rename this port to mpqc-mpich to avoid conflicting with mpqc port.

Pointy hat to:  ijliao
17 Jul 2002 10:44:20
Original commit files touched by this commit  2.1.1
ijliao search for other commits by this committer
correct the installation path

Submitted by:   maintainer
16 Jul 2002 11:57:08
Original commit files touched by this commit  2.1.1
ijliao search for other commits by this committer
forgot a "\"

Submitted by:   "Dan Langille" <dan@langille.org>
16 Jul 2002 06:53:52
Original commit files touched by this commit  2.1.1
ijliao search for other commits by this committer
add mpqc-mpich

PR:             40631
Submitted by:   Nakata Maho <chat95@mbox.kyoto-inet.or.jp>

Number of commits found: 13

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