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
===> The following configuration options are available for mpqc-2.3.1_54:
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
Mk/**tex.mk: Convert bsd.tex.mk to USES=tex
- Update all the consumers to use USES=tex
- USE_TEX=yes is the old way of writing USES=tex which has been removed
and replaced in all ports
- Almost all of the USE_TEX features remains unchanged
- Some consumers had the same variables defined both in the mk
infrastructure and also in the ports which have been removed from the
ports as those are redundant.
In case any of the consumers are failing to build please make sure that
the nexessary USES=tex is there. Unlike previous USE_TEX=yes will no
longer load the required VARS for tex and related dependencies.
Reviewed by: portmgr
Approved by: portmgr (blanket)
Remove WWW entries moved into port Makefiles
Commit b7f05445c00f has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.
This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.
Approved by: portmgr (tcberner)
Add WWW entries to port Makefiles
It has been common practice to have one or more URLs at the end of the
ports' pkg-descr files, one per line and prefixed with "WWW:". These
URLs should point at a project website or other relevant resources.
Access to these URLs required processing of the pkg-descr files, and
they have often become stale over time. If more than one such URL was
present in a pkg-descr file, only the first one was tarnsfered into
the port INDEX, but for many ports only the last line did contain the
port specific URL to further information.
There have been several proposals to make a project URL available as
a macro in the ports' Makefiles, over time.
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science: remove 'Created by' lines
A big Thank You to the original contributors of these ports:
* Andreas Fehlner <fehlner@gmx.de>
* Brad Huntting <huntting@glarp.com>
* Chao Shin <quakelee@cn.FreeBSD.org>
* Cheng-Lung Sung <clsung@FreeBSD.org>
* Chia-Hsing Yu <me@davidyu.org>
* Chris Rees <utisoft@gmail.com>
* David Naylor <dbn@FreeBSD.org>
* Dmitry Sivachenko <demon@FreeBSD.org>
* Ed Schouten <ed@FreeBSD.org>
* Eric Freeman <freebsdports@chillibear.com>
* Erik B Knudsen
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science/mpqc: regen plist after doxygen update (+)
Add direct build dependency on LATeX when docs requsted for formulas rendering
instead of hard pulling it to everyone via doxygen.
Sponsored by: Netzkommune GmbH
Fix math/openblas and bump dependent ports
* Fix build on i386 [1]
* Fix science/code_saturne build with new openblas [2]
* Avoid installing private headers [3]
* Prevent build from optimizing for host by correcting build confg [4]
* Bump portrevision of dependent ports [5]
This is correcting issues from r523749 [1][2][4] and r515970 [3]
PR: 231371
Reported by: build cluster [1]
Reported by: Dima Pasechnik <dimpase+freebsd@gmail.com> [2]
Reported by: many [5]
Reviewed by: mat, bapt
Approved by: implicit, since this is a build fix
Bump PORTREVISION for ports depending on the canonical version of GCC
as defined in Mk/bsd.default-versions.mk which has moved from GCC 8.3
to GCC 9.1 under most circumstances now after revision 507371.
This includes ports
- with USE_GCC=yes or USE_GCC=any,
- with USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and
- with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, everything INDEX-11 shows with a dependency on lang/gcc9 now.
PR: 238330
Related to revision 499061 bump ports with USES=fortran to have them
benefit from the improved situation where libgcc_s is only used when
absolutely necessary.
Suggested by: tijl
science/mpqc: Change net/mpich2 -> net/mpich
Other port changes:
* Add the graphviz dependency
* Patch one #include that isn't found by default for some reason
* Fix WWW
Bump PORTREVISION for ports depending on the canonical version of GCC
defined via Mk/bsd.default-versions.mk which has moved from GCC 7.4 t
GCC 8.2 under most circumstances.
This includes ports
- with USE_GCC=yes or USE_GCC=any,
- with USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and
- with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, as a double check, everything INDEX-11 showed depending on lang/gcc7.
PR: 231590
science/mpqc: Add -lmpich to LDFLAGS: this fixes science/libghemical build
science/libghemical was failing because libSCgroup.so needs MPI_* symbols
but wasn't linked to libmpich.so.
Remove science/mpqc-mpich: Enable MPI option in science/mpqc by default
* MPICH option in science/mpqc is renamed to MPI, because MPI exists in many
other
ports and there's MPI_DESC predefined for it.
* MPI option in science/mpqc is made default.
Bump PORTREVISION for ports depending on the canonical version of GCC
in the ports tree (via Mk/bsd.default-versions.mk and lang/gcc) which
has now moved from GCC 6 to GCC 7 by default.
This includes ports
- featuring USE_GCC=yes or USE_GCC=any,
- featuring USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and those
- with USES=compiler specifying one of openmp, nestedfct, c11, c++0x,
c++11-lib, c++11-lang, c++14-lang, c++17-lang, or gcc-c++11-lib.
PR: 222542
science/mpqc: Fix build
Two fixes:
* Force some stl-related define values because configured values are wrong
* Force the C++-98 standard because of breakage on newer clangs/systems
Reported by: fallout
science/mpqc: Fix library dependencies
Problems in this port caused the science/libghemical breakage
(it was labeled as DEPRECATED).
Two major fixes:
* Fix the unknown 'backtrace' symbol: libexecinfo.so dependency was missing for
libSCmisc.so
* Fix broken libint.so: -L${LOCALBASE} was missing for libSCcints.so and
libint.so was just ignored
and effectively missing
These two problems were previously attempted to be patched with "-Wl,--as-needed
-lexecinfo -Wl,--no-as-needed"
but this didn't work. So this line is now removed from Makefile, and proper
flags are supplied to
the link commands.
Other port changes:
* Take maintainership
* Add missing RUN_DEPENDS for wish:x11-toolkits/tk-wrapper
* Add CONFLICTS_BUILD
* Fix MPICH_LIB_DEPENDS to point to net/mpich2
* patch the 'wish' path in configure
Remove Doxygen generated directory manuals. They don't contain anything
important and their name contains the full path of directories which can
be different on different build systems.
Reported by: antoine
- Patch configure instead of configure.in so USE_AUTOTOOLS can be removed.
- Use upstream build system instead of do-build and do-install.
- Rename DOCS option DOXYGEN.
- Add EXAMPLES option.
- Depend on MPICH 3 instead of 2.
- Convert to USES=blaslapack.
- Use more option helpers.
- Update pkg-descr.
Bump PORTREVISION for ports depending on the canonical version of GCC
(via Mk/bsd.default-versions.mk and lang/gcc) which has moved from
GCC 5.4 to GCC 6.4 under most circumstances.
This includes ports
- with USE_GCC=yes or USE_GCC=any,
- with USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and
- with USES=compiler specifying openmp, nestedfct, c++11-lib, c++11-lang,
c++14-lang, c++0x, c11, or gcc-c++11-lib.
PR: 219275
Bump PORTREVISIONs for ports depending on the canonical version of GCC and
lang/gcc which have moved from GCC 4.9.4 to GCC 5.4 (at least under some
circumstances such as versions of FreeBSD or platforms).
This includes ports
- with USE_GCC=yes or USE_GCC=any,
- with USES=fortran,
- using using Mk/bsd.octave.mk which in turn has USES=fortran, and
- with USES=compiler specifying openmp, nestedfct, c++11-lib, c++14-lang,
c++11-lang, c++0x, c11, or gcc-c++11-lib.
PR: 216707
Bump PORTREVISIONS for ports depending on the canonical version of GCC and
lang/gcc which have moved from GCC 4.8.5 to GCC 4.9.4 (at least under some
circumstances such as versions of FreeBSD or platforms), part II.
The first part covered ports with USE_GCC=yes, USE_GCC=any, or one of
gcc-c++11-lib, openmp, nestedfct, c++11-lib as well as c++14-lang,
c++11-lang, c++0x, c11 requested via USES=compiler.
This adds ports with USES=fortran and ports using Mk/bsd.octave.mk
which in turn has USES=fortran.
PR: 214965
Reported by: thierry
science/mpqc: Don't override libtool -version-info, bump dependent ports
We accept SHLIB version changes when moving to USE=libtool, so stop
overriding it with the intent of prevent library version changes, which
is considered the better approach over the long term. Two ports are
dependent on mpqc, so bump them for the second time today.
requested by: tijl@
science: Fix mpqc, libint and unbreak ghemical, and libghemical atomically
science/ghemical would not link because libghemical.so (from science/
libghemical port) had never been properly linked. Links to all mpqc "SC"
libraries were added to LDFLAGS to rectify this. The configure breakage
and solution is described below.
After the version of lang/gcc was bumped from 4.7 to 4.8,
science/libghemical ceased to configure and it was marked broken. After
recreating the conftest, it was discovered that two versions incompatible
versions of libgcc_s.so were getting pulled in by the realtime linker:
the base version and the gcc48 ports version.
The base version was getting pulled in by science/libint. To unbreak
libghemical, libint is now built with lang/gcc. It was necessary to
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Update the default version of GCC in the Ports Collection from GCC 4.7.4
to GCC 4.8.3.
Part II, Bump PORTREVISIONs.
PR: 192025
Tested by: antoine (-exp runs)
Approved by: portmgr (implicit)
Stage science/mpqc and science/mpqc-mpich
* reset maintainer
* converted to options instead of WITH_* knobs
* moved files/manpages to pkgplist
* USES+= libtool
* modernize
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
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)
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)
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
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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.
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
