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Port details
gamess-usGeneral Atomic and Molecular Electronic Structure System (US)
20181013_8scienceΣ=0 20181013_8Version of this port present on the latest quarterly branch.
IGNORE: license restrictions require registration and manual fetching of the distribution source. Please visit https://www.msg.chem.iastate.edu/gamess/License_Agreement.html with a browser. You will be required to agree to the license terms, enter your e-mail address, check any box under "Source Code Distributions", and submit your download request. Once you download the file gamess-current.tar.gz, please put it into /usr/ports/distfiles/gamess-current.tar.gz and run 'make' again
GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS
can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF.
Correlation corrections to these SCF wavefunctions include Configuration
Interaction, second order perturbation Theory, and Coupled-Cluster approaches,
as well as the Density Functional Theory approximation. Excited states can be
computed by CI, EOM, or TD-DFT procedures. Nuclear gradients are available, for
automatic geometry optimization, transition state searches, or reaction path
following. Computation of the energy hessian permits prediction of vibrational
frequencies, with IR or Raman intensities. Solvent effects may be modeled by the
discrete Effective Fragment potentials, or continuum models such as the
Polarizable Continuum Model. Numerous relativistic computations are available,
including infinite order two component scalar relativity corrections, with
various spin-orbit coupling options. The Fragment Molecular Orbital method
permits use of many of these sophisticated treatments to be used on very large
systems, by dividing the computation into small fragments. Nuclear wavefunctions
can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by
the NEO code.
This is the 'US' fork of GAMES. 'UK' fork also exists.
===> The following configuration options are available for gamess-us-20181013_8:
====> Math library: you can only select none or one of them
ATLAS=off: ATLAS blas implementation
OPENBLAS=on: OpenBLAS blas implementation
===> Use 'make config' to modify these settings
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.
(Only the first 15 lines of the commit message are shown above )
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
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
