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Port details
mpqc 2.3.1_19 science on this many watch lists=1 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 00:27:05
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 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/
SVNWeb : Main Web Site : Distfiles Availability : PortsMon
Slave ports
  1. science/mpqc-mpich

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

Required To Build:
  1. lang/gcc
  2. devel/gmake
  3. devel/doxygen
  4. graphics/graphviz
  5. textproc/gsed
  6. devel/binutils
  7. devel/autoconf
  8. lang/perl5.16
Required To Run:
  1. lang/gcc
  2. lang/perl5.16
Required Libraries:
  1. math/blas
  2. math/lapack
  3. science/libint
  4. devel/libexecinfo

This port is required by:

for Libraries * - deleted ports are only shown under the This port is required by section. It was harder to do for the Required section. Perhaps later...

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


Configuration Options
===> The following configuration options are available for mpqc-2.3.1_19:
     DOCS=on: Build and/or install documentation
===> 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: 81

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
25 Jun 2014 05:35:32
Original commit files touched by this commit  2.3.1_19
Revision:359185
bapt search for other commits by this committer
Convert GMAKE to MAKE_CMD
Please note that lots of invocation of MAKE_CMD here are wrong as they do not
properly respect MAKE_ENV and friends

With hat:	portmgr
25 Mar 2014 06:30:21
Original commit files touched by this commit  2.3.1_19
Revision:349105
maho search for other commits by this committer
support LDFLAGS (fixes libghemical)

PR:		187801
Submitted by:	tijl@
10 Mar 2014 20:55:22
Original commit files touched by this commit  2.3.1_18
Revision:347809
gerald search for other commits by this committer
Update the default version of GCC used in the Ports Collection from
GCC 4.6.4 to GCC 4.7.3.  This entails updating the lang/gcc port as
well as changing the default in Mk/bsd.default-versions.mk.

Part II, Bump PORTREVISIONs.

PR:		182136
Supported by:	Christoph Moench-Tegeder <cmt@burggraben.net> (fixing many ports)
Tested by:	bdrewery (two -exp runs)
16 Feb 2014 17:15:32
Original commit files touched by this commit  2.3.1_17
Revision:344614
tijl search for other commits by this committer
Convert all USE_FORTRAN=yes to "USES=fortran, USE_GCC=yes".  In most cases
USE_GCC=yes has been omitted though.

Remove USE_FORTRAN handling from bsd.port.mk and bsd.gcc.mk.

Minor cleanups in some ports like USE_GMAKE, NOPORTDOCS,...

Exp-run:	bdrewery
Approved by:	portmgr (bdrewery)
26 Oct 2013 00:52:36
Original commit files touched by this commit  2.3.1_17
Revision:331644
gerald search for other commits by this committer
Update to libmpc version 1.0.1 which brings the following fixes:

 - Switched to automake 1.11.6, see CVE-2012-3386.
 - #14669: Fixed extraction of CC from gmp.h.
 - Fixed case of intermediate zero real or imaginary part in mpc_fma,
   found by hydra with GMP_CHECK_RANDOMIZE=1346362345.

This is on top of the following changes from version 1.0

 - Licence change towards LGPLv3+ for the code and GFDLv1.3+ (with no
   invariant sections) for the documentation.
 - 100% of all lines are covered by tests
 - Renamed functions
   . mpc_mul_2exp to mpc_mul_2ui
   . mpc_div_2exp to mpc_div_2ui
(Only the first 15 lines of the commit message are shown above View all of this commit message)
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)
16 Sep 2013 10:58:05
Original commit files touched by this commit  2.3.1_16
Revision:327380
az search for other commits by this committer
- convert to the new perl5 framework
- convert USE_GMAKE to Uses

Approved by:	portmgr (bapt@, blanket)
11 May 2013 17:58:56
Original commit files touched by this commit  2.3.1_16
Revision:317899
hrs search for other commits by this committer
Rectify USE_TEX to support both of teTeX and TeXLive.

TEX_DEFAULT:
	A knob to choose teTeX or TeXLive.  One can specify in /etc/make.conf.

USE_TEX:
	A knob for port developers.  Valid keywords are listed in
	bsd.tex.mk.
06 May 2013 02:00:41
Original commit files touched by this commit  2.3.1_16
Revision:317455
hrs search for other commits by this committer
Remove *_DEPENDS from ports which depend on teTeX and add USE_TEX=tetex
instead to make migration to TeXLive easier.
08 Jan 2013 04:49:04
Original commit files touched by this commit  2.3.1_16
Revision:310064
maho search for other commits by this committer
Fix recent build on tinderbox. Somehow "sc_PsiCCSD_T.3" is not
build on tinderbox, so I removed as a quick hack.

pointed out by:	beat@
01 Jun 2012 05:26:28
Original commit files touched by this commit  2.3.1_15
dinoex search for other commits by this committer
- update png to 1.5.10
22 Nov 2011 11:14:10
Original commit files touched by this commit  2.3.1_14
bf search for other commits by this committer
adjust linking and comments in dependent ports after the math/atlas update;
math/atlas-devel will be updated to use the same constructs at a later date

PR:             162706
Approved by:    miwi (portmgr)
Feature safe:   yes
26 Feb 2011 09:56:51
Original commit files touched by this commit  2.3.1_14
thierry search for other commits by this committer
Chase the upgrade of MPICH2.

Since I'm there, pet portlint where needed, e.g. by removing oblsolete
MD5 checksums.

PR:             ports/154715
04 Dec 2010 07:34:27
Original commit files touched by this commit  2.3.1_13
ade search for other commits by this committer
Sync to new bsd.autotools.mk
14 Nov 2010 22:00:16
Original commit files touched by this commit  2.3.1_13
thierry search for other commits by this committer
Chase the upgrade of MPICH2.

PR:             ports/151868
Approved by:    maho (maintainer)
16 Oct 2010 11:52:47
Original commit files touched by this commit  2.3.1_12
ade search for other commits by this committer
Punt autoconf267->autoconf268
15 Sep 2010 18:35:24
Original commit files touched by this commit  2.3.1_12
ade search for other commits by this committer
Autotools update.   Read ports/UPDATING 20100915 for details.

Approved by:    portmgr (for Mk/bsd.port.mk part)
Tested by:      Multiple -exp runs
28 Mar 2010 06:47:48
Original commit files touched by this commit  2.3.1_11
dinoex search for other commits by this committer
- update to 1.4.1
Reviewed by:    exp8 run on pointyhat
Supported by:   miwi
28 Nov 2009 10:44:56
Original commit files touched by this commit  2.3.1_10
thierry search for other commits by this committer
- Chase relocation of net/mpich2

- Bump PORTREVISION if needed

- Fix some portlint errors.
21 Oct 2009 23:25:38
Original commit files touched by this commit  2.3.1_9
wxs search for other commits by this committer
- Fix plist after doxygen update.

Noticed by:     Pav (pointyhat run)
Approved by:    maho@ (maintainer)
13 Oct 2009 23:48:01
Original commit files touched by this commit  2.3.1_8
maho search for other commits by this committer
Build fix.

Spotted by: miwi and pav
Feature safe:   yes
09 Oct 2009 02:02:09
Original commit files touched by this commit  2.3.1_8
maho search for other commits by this committer
adding extra rpath when linking after gcc44 migration.

Feature safe:   yes.
13 Sep 2009 00:08:01
Original commit files touched by this commit  2.3.1_7
gerald search for other commits by this committer
Bump PORTREVISION for everything that sets USE_FORTRAN=yes which now
implies lang/gcc44 up from lang/gcc43.

Approved by:    portmgr
22 Aug 2009 00:35:32
Original commit files touched by this commit  2.3.1_6
  Sanity Test Failure
amdmi3 search for other commits by this committer
- Switch SourceForge ports to the new File Release System: categories starting
with P,R,S
07 Jan 2009 16:34:27
Original commit files touched by this commit  2.3.1_6
gerald search for other commits by this committer
Bump PORTREVISION due to change of USE_FORTRAN=yes to GCC 4.3.
20 Aug 2008 00:57:32
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 04:47:37
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 22:24:53
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 09:07:26
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 20:32:57
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 03:15:00
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 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
16 Aug 2004 11:04:04
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 11:03:07
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 17:06:41
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 19:49:54
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 21:57:23
Original commit files touched by this commit  2.1.5
maho search for other commits by this committer
Update to 2.1.5
11 Aug 2003 23:16:49
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 04:56:39
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 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
08 May 2003 23:57:43
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!
08 May 2003 23:38:07
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 21:28:04
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 06:09:33
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 06:44:55
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 19:39:34
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 03:25:21
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 04:27:05
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: 81

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chromiumJun 10

7 vulnerabilities affecting 10 ports have been reported in the past 14 days

* - modified, not new

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Calculated hourly:
Port count 24445
Broken 195
Deprecated 611
Ignore 518
Forbidden 2
Restricted 264
No CDROM 102
Vulnerable 26
Expired 4
Set to expire 598
Interactive 15
new 24 hours 1
new 48 hours5
new 7 days33
new fortnight51
new month92

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