GROMACS is a versatile package to perform molecular dynamics, i.e.
simulate the Newtonian equations of motion for systems with hundreds to
millions of particles.
===> The following configuration options are available for gromacs-2026.4:
ATLAS=off: Use ATLAS for BLAS and LAPACK
FLOAT=off: Use single instead of double precision
HWLOC=on: Build with HWLOC2, portable hardware locality package
LEGACY=on: Install legacy API
OPENMP=on: Parallel processing support via OpenMP
SIMD=off: Use CPU-specific optimizations
====> Multiprocessing: you have to select exactly one of them
NOMP=off: No multiprocessing support
MPICH=off: Parallel processing support via MPICH
OPENMPI=off: Parallel processing support via Open MPI
THREAD_MPI=on: Build a thread-MPI-based multithreaded version of GROMACS
====> Heterogeneous computing via OpenCL: you have to select exactly one of them
OPENCL_NONE=on: No OpenCL
OPENCL_ICD=off: OpenCL via Installable Client Driver
OPENCL_SYCL=off: OpenCL via the OpenSYCL implementation of SYCL
===> Use 'make config' to modify these settings
science/gromacs: Use tinyxml2 from ports tree
- Bump PORTREVISION for dependency and package change
PR: 295147
Approved by: maintainer (timeout, 16 days)
science/gromacs: Multiple improvements
* remove dependency on xorg: last xorg utility was retired some time ago
* add HWLOC option and pass cmake argument: hwloc2 is only used when
this argument is supplied
* refactor OPENCL option: add OPENCL_NONE, OPENCL_ICD, OPENCL_SYCL options
* refactor SIMD option: use the AUTO value when set
* correct OPENMP option
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 )
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
(Only the first 15 lines of the commit message are shown above )
textproc/libxml2: bump all LIB_DEPENDS consumers
This is a separate commit to facilitate easier cherry-picking for
quarterly.
PR: 262853, 262940, 262877, 263126
Approved by: fluffy (mentor)
textproc/libxml2: bump all dependencies
This should make sure that all dependent ports will pick
up the new version commited with a13ec21cd733f67a9fc0dc00ab45268bdc236246
Clean up some things
- Remove duplicate variables
- Remove nop variables
- Sort categories
- Remove redundant option descriptions that match the default ones
Reported by: portscan
science/gromacs: Upgrade hwloc dep to hwloc2
hwloc2 conflicts with hwloc, so updating all dependents ASAP.
PR: 252526
Submitted by: jwb
Approved by: yuri
science/gromacs: Turn the option FLOAT to OFF by default
This is because FLOAT=ON reduces fp accuracy, this probably shouldn't be the
default.
Also because its only user in the ports tree, science/votca, needs double fp
precision.
- Update net/openmpi to 4.0.3 (openmpi 1 is deprecated)
- Remove option for net/openmpi2 from science/pnetcdf (net/openmpi2 is
deprecated and will be removed)
- Fix science/gromacs plist when MPI option is enabled
- Bump PORTREVISION for all the consumers of net/openmpi
Clean up ports after FreeBSD 12.0 reached end-of-life.
emulators/mesen is left out for now, as it breaks on 11.3
Submitted by: rene
Reviewed by: jbeich, zeising
X-Differential Revision: https://reviews.freebsd.org/D24211
Drop dependency on devel/openmp
- Drop if devel/llvm* was used as a substitute
Approved by: yuri, rene (earlier version)
Differential Revision: https://reviews.freebsd.org/D23020
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
devel/openmp: phase out
- Expire after the last version without /usr/lib/libomp.so
- Drop SOVERSION for seamless transition (i.e., avoid conditionals)
PR: 236907
Approved by: bapt (maintainer)
Differential Revision: https://reviews.freebsd.org/D19767
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
Change cmake default behaviour to outsource.
Ports that build out of source now simply can use "USES=cmake"
instead of "USES=cmake:outsource". Ports that fail to build
out of source now need to specify "USES=cmake:insource".
I tried to only set insource where explictely needed.
PR: 232038
Exp-run by: antoine
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
Change 20 ports from net/mpich2 to net/mpich
mpich2 is the obsolete version 2.x, mpich is at the current version 3.x
Ports:
math/scalapack science/nwchem science/quantum-espresso science/qmcpack
science/madness
science/qbox science/openmx science/jdftx science/fleur science/libgridxc
science/mdynamix science/lm science/dftbplus science/py-gpaw devel/ga
math/elpa net/charm science/gromacs math/pari math/arpack-ng-mpich
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/gromacs: Update 5.0.6 -> 2018.1
Port changes:
* Take maintainership.
* Modernize the port, now using option helpers.
* Add the OPENCL option.
* Add the THREAD_MPI option that is now the default multiprocessing option.
* Add missing dependencies.
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
