Port details on branch 2022Q3 |
- mpqc Massively Parallel Quantum Chemistry Program
- 2.3.1_51 science =1 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: 2024-03-25 18:41:04
- Commit Hash: 020b19c
- People watching this port, also watch:: pnetcdf, hourglass
- 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:
- Conflicts Matches:
-
There are no Conflicts Matches for this port. This is usually an error.
- 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>=20230313 : 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>=20230313 : 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_51:
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:
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