| Port details |
- mpqc Massively Parallel Quantum Chemistry Program
- 2.3.1_52 science
 =3      2.3.1_51Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2001-06-11 00:27:05
- Last Update: 2025-01-24 12:18:28
- Commit Hash: 6cce1f5
- People watching this port, also watch:: scilab, pvm, openmpi, erlang, powerman
- Also Listed In: parallel
- License: GPLv2
- WWW:
- https://mpqc.org/
- Description:
- 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 single many-core computers to massively parallel computers.
Its design is object oriented, using the C++ programming language.
Capabilities
* Closed shell, unrestricted and general restricted open shell Hartree-Fock
energies and gradients.
* Closed shell, unrestricted and general restricted open shell density
functional theory energies and gradients.
* Second order open shell perturbation theory (OPT2[2]) and Z-averaged
perturbation theory (ZAPT2) energies.
* Second order closed shell Moller-Plesset perturbation theory energies and
gradients.
* Second order Moller-Plesset perturbation theory including an R12/F12
correlation factor. Energies of closed- and open-shell systems are
supported.
* Explicitly-correlated R12/F12 coupled-cluster methods via interface to
Psi3 code and via native (experimental) implementation.
* Explicitly-correlated multireference methods (MRCI, CASPT2) via
interfaces to GAMESS and MOLCAS codes.
* Robust internal coordinate geometry optimizer that efficiently optimizes
molecules with many degrees of freedom. Nearly arbitrary internal
coordinate constraints can be handled.
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
  ¦  ¦  ¦  ¦ 
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- Conflicts:
- CONFLICTS_BUILD:
- To install the port:
- cd /usr/ports/science/mpqc/ && make install clean
- To add the package, run one of these commands:
- pkg install science/mpqc
- pkg install mpqc
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: mpqc
- Flavors: there is no flavor information for this port.
- distinfo:
- SHA256 (mpqc-2.3.1.tar.bz2) = 18f162ca9cb8b3b05372b0ec3d02b4b8a4a7aabfc7b2abead350ddef8f048ecc
SIZE (mpqc-2.3.1.tar.bz2) = 2521392
SHA256 (mpqc-val-2.2.3.tar.bz2) = eb8d8c1aff8b383bf684140acd45066d3c438767d357a3f1004fd63f482d866c
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- dot : graphics/graphviz
- doxygen : devel/doxygen
- dot : graphics/graphviz
- gfortran13 : lang/gcc13
- gmake>=4.4.1 : devel/gmake
- tex.fmt : print/tex-formats
- dvips : print/tex-dvipsk
- texlive-base>=20240312 : print/texlive-base
- as : devel/binutils
- perl5>=5.36<5.37 : lang/perl5.36
- Runtime dependencies:
-
- wish : x11-toolkits/tk-wrapper
- dot : graphics/graphviz
- gfortran13 : lang/gcc13
- tex.fmt : print/tex-formats
- dvips : print/tex-dvipsk
- texlive-base>=20240312 : print/texlive-base
- perl5>=5.36<5.37 : lang/perl5.36
- Library dependencies:
-
- libint.so : science/libint
- libmpich.so : net/mpich
- libblas.so : math/blas
- liblapack.so : math/lapack
- This port is required by:
- for Libraries
-
- science/ghemical
- science/libghemical
Configuration Options:- ===> The following configuration options are available for mpqc-2.3.1_52:
ATLAS=off: Link with ATLAS instead of BLAS
DOXYGEN=on: Build documentation with Doxygen
EXAMPLES=on: Build and/or install examples
ICC=off: Build with ICC compiler instead
MPI=on: MPI (Message Passing Interface) support
OPTIFLAGS=off: Build with optimized flags
===> Use 'make config' to modify these settings
- Options name:
- science_mpqc
- USES:
- fortran gmake libtool localbase perl5 shebangfix tar:bzip2 blaslapack:netlib tex
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
|
| Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
| Commit | Credits | Log message |
|---|
2.2.3
02 Feb 2005 07:32:20
  |
maho |
update to 2.2.3 |
2.2.2
20 Jan 2005 05:39:19
|
maho |
fix pkg-plist
Submitted by: kris via pointyhat |
2.2.2
03 Sep 2004 03:15:00
|
maho |
o Update to 2.2.2 to unbreak for 5-STABLE
(2.2.2 supports gcc-3.4.x)
Submitted by: pointyhat |
2.2.1_1
16 Aug 2004 12:13:32
|
maho |
USE_ICC -> WITH_ICC, and mpi support
Passed by: portlint |
2.2.1_1
16 Aug 2004 11:04:04
|
maho |
Opps forgot to add files/FlexLexer.h taken
from FreeBSD 5-current's /usr/include/c++/3.3/ |
2.2.1_1
16 Aug 2004 11:03:07
|
maho |
Add intel C/C++ compiler support |
2.2.1_1
01 Jul 2004 17:06:41
|
ade |
Autotools cleanup. Remove autoconf257 (259), automake17 (18), and
libtool14 (13/15).
PR: 67768
Submitted by: ade
Approved by: 4-exp bento runs (thanks, kris!) |
2.2.1_1
06 May 2004 19:49:54
|
maho |
Make portlint happy by replacing space to tab
PR: 65409
Submitted by: trevor |
2.2.1_1
19 Mar 2004 04:09:18
|
maho |
SIZEify
Submitted by: trevor |
2.2.1_1
10 Mar 2004 19:37:24
|
maho |
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 |
2.2.1_1
04 Feb 2004 05:10:27
|
marcus |
Bump PORTREVISION on all ports that depend on gettext to aid with upgrading.
(Part 1) |
2.2.1
28 Dec 2003 07:16:29
|
maho |
Update to 2.2.1 |
2.1.5
03 Oct 2003 21:57:23
|
maho |
Update to 2.1.5 |
2.1.4
11 Aug 2003 23:16:49
|
maho |
Fix configure failure (autoconf257 is required) |
2.1.4
03 Aug 2003 04:56:39
|
maho |
Update to 2.1.4 |
2.1.3
27 Jul 2003 07:31:27
|
maho |
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 |
2.1.3
08 May 2003 23:57:43
|
maho |
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! |
2.1.3
08 May 2003 23:38:07
|
maho |
Remove Broken because it really builds by fomer commit.
Pointed out by: kris |
2.1.3
06 May 2003 21:28:04
|
kris |
BROKEN: Does not patch |
2.1.3
03 May 2003 06:09:33
|
maho |
remove unnecessary patch to build.
Reported by: fenner's log |
2.1.3
07 Mar 2003 06:09:40
|
ade |
Clear moonlight beckons.
Requiem mors pacem pkg-comment,
And be calm ports tree.
E Nomini Patri, E Fili, E Spiritu Sancti. |
2.1.3
31 Jan 2003 23:04:33
|
maho |
Update to 2.1.3
enable WITH_OPTIMIZED_FLAGS
Reviewed by: knu (mentor) |
2.1.2
24 Nov 2002 13:41:11
|
knu |
Add parallel to CATEGORIES.
PR: ports/39094
Submitted by: trevor |
2.1.2
19 Nov 2002 22:59:19
|
maho |
Change ${.CURDIR} to ${MASTERDIR} for slave ports.
Noticed by: sada
Reviewed by: knu (mentor) |
2.1.2
18 Nov 2002 12:19:36
|
maho |
(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) |
2.1.2
18 Nov 2002 11:52:33
|
maho |
Fix the problem mpqc and mpqc-mpich port
produces two identical packages. |
2.1.1
16 Jul 2002 06:44:55
|
ijliao |
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) |
2.1.1
17 Jun 2002 19:39:34
|
ijliao |
upgrade to 2.1.1
unbreak
Approved by: maintainer timeout |
1.2.5
18 May 2002 03:25:21
|
kris |
BROKEN: Does not build |
11 Jun 2001 04:27:05
|
will |
Add mpqc 1.2.5, the massively parallel quantum computing library and program.
|
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