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Port details
mpqc 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: 11 Jun 2001 01:27:05
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
Required To Build: devel/doxygen, devel/gmake, lang/gcc42, lang/perl5.8, devel/autoconf262
Required To Run: lang/perl5.8
Required Libraries: math/blas, math/lapack, science/libint

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


Configuration Options
     No options to configure

Master Sites:
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/
http://heanet.dl.sourceforge.net/sourceforge/mpqc/
ftp://ftp.FreeBSD.org/pub/FreeBSD/ports/distfiles/

Number of commits found: 56

Commit History - (may be incomplete: see CVSWeb link above for full details)
DateByDescription
20 Aug 2008 01:57:32
Original commit files touched by this commit  2.3.1_5
ade search for other commits by this committer
Conversion from (now defunct) autoconf-2.61 to autoconf-2.62

Tested by:      exp build run (erwin)
12 Nov 2007 00:41:54
Original commit files touched by this commit  2.3.1_5
maho search for other commits by this committer
Fix build on 7.0, and now correctly choose -pthread
instead of -lpthread.

Approved by:    portmgr (linimon)
30 Sep 2007 05:47:37
Original commit files touched by this commit  2.3.1_5
linimon search for other commits by this committer
Switch autoconf dependencies from 2.53 or 2.59 to 2.61.

PR:             ports/116639
Submitted by:   aDe
14 Jul 2007 23:24:53
Original commit files touched by this commit  2.3.1_4
maho search for other commits by this committer
Correct mpich dependency.
14 Jul 2007 10:07:26
Original commit files touched by this commit  2.3.1_4
maho search for other commits by this committer
Now we use USE_FORTRAN=yes to use FORTRAN compiler.
19 May 2007 21:32:57
Original commit files touched by this commit  2.3.1_4
flz search for other commits by this committer
- Welcome X.org 7.2 \o/.
- Set X11BASE to ${LOCALBASE} for recent ${OSVERSION}.
- Bump PORTREVISION for ports intalling files in ${X11BASE}.
19 Feb 2007 07:30:59
Original commit files touched by this commit  2.3.1_3
maho search for other commits by this committer
Build fix for mpqc-mpich.
14 Feb 2007 05:14:04
Original commit files touched by this commit  2.3.1_3
maho search for other commits by this committer
Fix pkg-plist.

Submitted by:   krismail
12 Feb 2007 07:11:41
Original commit files touched by this commit  2.3.1_3
maho search for other commits by this committer
Now pkg-plist for ${PREFIX}/share/mpqc part is generated
automatically.
10 Feb 2007 05:46:37
Original commit files touched by this commit  2.3.1_3
maho search for other commits by this committer
Somehow the documents are not generated on pointyhat build.
To see how it works, generation of the documents is moved
to post-build section.
23 Jan 2007 01:52:54
Original commit files touched by this commit  2.3.1_3
maho search for other commits by this committer
More build logs for build fix at pointyhat.

Submitted by:   kris via pointyhat
17 Jan 2007 03:00:28
Original commit files touched by this commit  2.3.1_3
maho search for other commits by this committer
Add missing dependency for cblas.
12 Jan 2007 06:06:49
Original commit files touched by this commit  2.3.1_3
maho search for other commits by this committer
* Use gfortran42 only and not gcc42.
* Bump portrevision.
09 Jan 2007 22:56:20
Original commit files touched by this commit  2.3.1_2
maho search for other commits by this committer
*Bump port revision
*Use gfortran compiled atlas/blas/lapack
09 Jan 2007 15:01:48
Original commit files touched by this commit  2.3.1_1
maho search for other commits by this committer
Migrate to gfrotran.
06 Jan 2007 22:35:25
Original commit files touched by this commit  2.3.1
maho search for other commits by this committer
Fix typo.
02 Jan 2007 22:14:41
Original commit files touched by this commit  2.3.1
maho search for other commits by this committer
Update to 2.3.1.
* documents are now generated with doxygen.
* sort pkg-plist.
* build with libint; now supports some r12 methods.
01 Dec 2006 22:37:11
Original commit files touched by this commit  2.3.0
maho search for other commits by this committer
Fix pkg-plist

Submitted by:   kris
30 Nov 2006 00:57:58
Original commit files touched by this commit  2.3.0
maho search for other commits by this committer
Add USE_LDCONFIG.
29 Nov 2006 21:40:06
Original commit files touched by this commit  2.3.0
maho search for other commits by this committer
Now install shared libs as well (to prevent to pass -fPIC when
creating a static lib. to workaround esp. for amd64).
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.
24 Jan 2006 01:01:36
Original commit files touched by this commit  2.3.0
edwin search for other commits by this committer
SHA256ify

Approved by: krion@
15 Nov 2005 06:52:12
Original commit files touched by this commit  2.3.0
ade search for other commits by this committer
Mass-conversion to the USE_AUTOTOOLS New World Order.  The code present
in bsd.autotools.mk essentially makes this a no-op given that all the
old variables set a USE_AUTOTOOLS_COMPAT variable, which is parsed in
exactly the same way as USE_AUTOTOOLS itself.

Moreover, USE_AUTOTOOLS has already been extensively tested by the GNOME
team -- all GNOME 2.12.x ports use it.

Preliminary documentation can be found at:
        http://people.FreeBSD.org/~ade/autotools.txt

which is in the process of being SGMLized before introduction into the
Porters Handbook.

Light blue touch-paper.  Run.
11 Nov 2005 05:00:08
Original commit files touched by this commit  2.3.0
maho search for other commits by this committer
Update to 2.3.0
11 Feb 2005 03:09:08
Original commit files touched by this commit  2.2.3
maho search for other commits by this committer
Add center-of-charge patch.
10 Feb 2005 04:46:42
Original commit files touched by this commit  2.2.3
maho search for other commits by this committer
Fix build by adding USE_BZIP2

Submitted by:   kris via pointyhat
02 Feb 2005 07:32:20
Original commit files touched by this commit  2.2.3
maho search for other commits by this committer
update to 2.2.3
20 Jan 2005 05:39:19
Original commit files touched by this commit  2.2.2
maho search for other commits by this committer
fix pkg-plist

Submitted by:   kris via pointyhat
03 Sep 2004 04:15:00
Original commit files touched by this commit  2.2.2
maho search for other commits by this committer
o Update to 2.2.2 to unbreak for 5-STABLE
  (2.2.2 supports gcc-3.4.x)

Submitted by:   pointyhat
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
16 Aug 2004 12:04:04
Original commit files touched by this commit  2.2.1_1
maho search for other commits by this committer
Opps forgot to add files/FlexLexer.h taken
from FreeBSD 5-current's /usr/include/c++/3.3/
16 Aug 2004 12:03:07
Original commit files touched by this commit  2.2.1_1
maho search for other commits by this committer
Add intel C/C++ compiler support
01 Jul 2004 18:06:41
Original commit files touched by this commit  2.2.1_1
ade search for other commits by this committer
Autotools cleanup.  Remove autoconf257 (259), automake17 (18), and
libtool14 (13/15).

PR:             67768
Submitted by:   ade
Approved by:    4-exp bento runs (thanks, kris!)
06 May 2004 20:49:54
Original commit files touched by this commit  2.2.1_1
maho search for other commits by this committer
Make portlint happy by replacing space to tab

PR:             65409
Submitted by:   trevor
19 Mar 2004 04:09:18
Original commit files touched by this commit  2.2.1_1
maho search for other commits by this committer
SIZEify

Submitted by:   trevor
10 Mar 2004 19:37:24
Original commit files touched by this commit  2.2.1_1
maho search for other commits by this committer
Clean up this port
1) reduce optimization level and remove
   inappropreate optimization flags
2) use autoconf 257
3) remove lapack dependency
4) fix pkg-plist
04 Feb 2004 05:10:27
Original commit files touched by this commit  2.2.1_1
marcus search for other commits by this committer
Bump PORTREVISION on all ports that depend on gettext to aid with upgrading.

(Part 1)
28 Dec 2003 07:16:29
Original commit files touched by this commit  2.2.1
maho search for other commits by this committer
Update to 2.2.1
03 Oct 2003 22:57:23
Original commit files touched by this commit  2.1.5
maho search for other commits by this committer
Update to 2.1.5
12 Aug 2003 00:16:49
Original commit files touched by this commit  2.1.4
maho search for other commits by this committer
Fix configure failure (autoconf257 is required)
03 Aug 2003 05:56:39
Original commit files touched by this commit  2.1.4
maho search for other commits by this committer
Update to 2.1.4
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
09 May 2003 00:57:43
Original commit files touched by this commit  2.1.3
maho search for other commits by this committer
Forced commit:
More detailed reason for unbreak is removing
files/patch-::src::bin::mpqc::parse.yy.
See commit log at
http://www.freebsd.org/cgi/getmsg.cgi?fetch=2504495+2506614+/usr/local/www/db/text/2003/cvs-all/20030504.cvs-all
I couldn't find this file even at Attic, why?

However, it is ok, since it is buildable!
09 May 2003 00:38:07
Original commit files touched by this commit  2.1.3
maho search for other commits by this committer
Remove Broken because it really builds by fomer commit.

Pointed out by: kris
06 May 2003 22:28:04
Original commit files touched by this commit  2.1.3
kris search for other commits by this committer
BROKEN: Does not patch
03 May 2003 07:09:33
Original commit files touched by this commit  2.1.3
maho search for other commits by this committer
remove unnecessary patch to build.
Reported by: fenner's log
07 Mar 2003 06:09:40
Original commit files touched by this commit  2.1.3
ade search for other commits by this committer
Clear moonlight beckons.
Requiem mors pacem pkg-comment,
And be calm ports tree.

E Nomini Patri, E Fili, E Spiritu Sancti.
31 Jan 2003 23:04:33
Original commit files touched by this commit  2.1.3
maho search for other commits by this committer
Update to 2.1.3
enable WITH_OPTIMIZED_FLAGS

Reviewed by:    knu (mentor)
24 Nov 2002 13:41:11
Original commit files touched by this commit  2.1.2
knu search for other commits by this committer
Add parallel to CATEGORIES.

PR:             ports/39094
Submitted by:   trevor
19 Nov 2002 22:59:19
Original commit files touched by this commit  2.1.2
maho search for other commits by this committer
Change ${.CURDIR} to ${MASTERDIR} for slave ports.

Noticed by: sada
Reviewed by: knu (mentor)
18 Nov 2002 12:19:36
Original commit files touched by this commit  2.1.2
maho search for other commits by this committer
(Forced commit)

Upgraded to 2.1.2.  Install libraries and headers (sc-toolkit)
as well as binaries.  Change the maintainer email address.

Reviewed by: knu (mentor)
18 Nov 2002 11:52:33
Original commit files touched by this commit  2.1.2
maho search for other commits by this committer
Fix the problem mpqc and mpqc-mpich port
produces two identical packages.
16 Jul 2002 07:44:55
Original commit files touched by this commit  2.1.1
ijliao search for other commits by this committer
fix broken and make some enhancement
1. using math/atlas(added lapack, blas flags for other choices of lapack,
   blas package)
   It improves the performance for few percent.
2. override CFLAGS, FFLAGS for C++, C, FORTRAN compiler
3. override CC, F77, C++ for other choices of C++, C, FORTRAN compiler
4. support for parallel computing using MPI.

pass maintainership to submitter

PR:             40631
Submitted by:   Nakata Maho <chat95@mbox.kyoto-inet.or.jp> (new maintainer)
No Response from:       original maintainer (mail bounce)
17 Jun 2002 20:39:34
Original commit files touched by this commit  2.1.1
ijliao search for other commits by this committer
upgrade to 2.1.1
unbreak

Approved by:    maintainer timeout
18 May 2002 04:25:21
Original commit files touched by this commit  1.2.5
kris search for other commits by this committer
BROKEN: Does not build
11 Jun 2001 05:27:05
files touched by this commit
will search for other commits by this committer
Add mpqc 1.2.5, the massively parallel quantum computing library   and program. 
  

Number of commits found: 56

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