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Port details
mpqc-mpich 2.3.1_5 science on this many watch lists=0 search for ports that depend on this port
The massively parallel quantum computing library and program
Maintained by: maho@FreeBSD.org search for ports maintained by this maintainer
Port Added: 16 Jul 2002 08:03:50
Also Listed In: parallel


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 the C++
programming language.

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/
CVSWeb : Sources : Main Web Site : Distfiles Availability : PortsMon
Master port: /usr

Required To Build: devel/doxygen, devel/gmake, lang/gcc42, lang/perl5.8, devel/autoconf261
Required To Run: lang/perl5.8
Required Libraries: math/blas, math/lapack, net/mpich2, science/libint

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


Configuration Options
     No options to configure

Master Sites:
http://heanet.dl.sourceforge.net/sourceforge/mpqc/
http://nchc.dl.sourceforge.net/sourceforge/mpqc/
http://kent.dl.sourceforge.net/sourceforge/mpqc/
http://easynews.dl.sourceforge.net/sourceforge/mpqc/
http://ufpr.dl.sourceforge.net/sourceforge/mpqc/
http://umn.dl.sourceforge.net/sourceforge/mpqc/
ftp://ftp.FreeBSD.org/pub/FreeBSD/ports/distfiles/

Number of commits found: 10

Commit History - (may be incomplete: see CVSWeb link above for full details)
DateByDescription
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 13:13:32
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 02:40:58
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 08:31:27
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 05:49:07
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 11:44:20
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 12:57:08
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 07:53:52
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: 10

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