Port details |
- openmx Nanoscale material simulations using density functional theories (DFT)
- 3.8.5_7 science
=0 Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
 - Port Added: 2018-09-12 03:01:18
- Last Update: 2021-09-05 17:00:44
- Commit Hash: 511d2ff
- License: GPLv2
- Description:
- OpenMX (Open source package for Material eXplorer) is a software package for
nano-scale material simulations based on density functional theories (DFT),
norm-conserving pseudopotentials, and pseudo-atomic localized basis functions.
The methods and algorithms used in OpenMX and their implementation are carefully
designed for the realization of large-scale ab initio electronic structure
calculations on parallel computers based on the MPI or MPI/OpenMP hybrid
parallelism. The efficient implementation of DFT enables us to investigate
electronic, magnetic, and geometrical structures of a wide variety of materials
such as biological molecules, carbon-based materials, magnetic materials, and
nanoscale conductors. Systems consisting of 1000 atoms can be treated using the
conventional diagonalization method if several hundreds cores on a parallel
computer are used. Even ab initio electronic structure calculations for systems
consisting of more than 10000 atoms are possible with the O(N) method
implemented in OpenMX if several thousands cores on a parallel computer are
available. Since optimized pseudopotentials and basis functions, which are well
tested, are provided for many elements, users may be able to quickly start own
calculations without preparing those data by themselves. Considerable
functionalities have been implemented for calculations of physical properties
such as magnetic, dielectric, and electric transport properties. Thus, we expect
that OpenMX can be a useful and powerful theoretical tool for nano-scale
material sciences, leading to better and deeper understanding of complicated and
useful materials based on quantum mechanics.
WWW: http://www.openmx-square.org/
- SVNWeb : git : Homepage
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- To install the port:
- cd /usr/ports/science/openmx/ && make install clean
- To add the package, run one of these commands:
- pkg install science/openmx
- pkg install openmx
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: openmx
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1536713126
SHA256 (openmx/openmx3.8.tar.gz) = 36ee10d8b1587b25a2ca1d57f110111be65c4fb4dc820e6d93e1ed2b562634a1
SIZE (openmx/openmx3.8.tar.gz) = 143086177
- 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:
-
- gfortran10 : lang/gcc10
- gmake>=4.3 : devel/gmake
- as : devel/binutils
- Runtime dependencies:
-
- gfortran10 : lang/gcc10
- Library dependencies:
-
- libblas.so : math/blas
- libfftw3.so : math/fftw3
- liblapack.so : math/lapack
- libmpich.so : net/mpich
- There are no ports dependent upon this port
- Configuration Options:
- ===> The following configuration options are available for openmx-3.8.5_7:
SIMD=on: Use CPU-specific optimizations
===> Use 'make config' to modify these settings
- Options name:
- science_openmx
- USES:
- dos2unix fortran gmake localbase:ldflags
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
|
Commit History - (may be incomplete: see SVNWeb link above for full details) |
Date | By | Description |
05 Sep 2021 17:00:44 3.8.5_7 |
Yuri Victorovich (yuri)  |
science/openmx: Cleanup - remove unnecessary lines
Reported by: gerald |
05 Sep 2021 13:58:10 3.8.5_7 |
Gerald Pfeifer (gerald)  |
science/openmx: Remove $FreeBSD$
When this port was resurrected the $FreeBSD$ marker was resurrected,
too, while we globally had abandoned it in the meantime. |
15 Aug 2021 07:33:07 3.8.5_7 |
Yuri Victorovich (yuri)  |
science/openmx: Re-add port: Nanoscale material simulations using density
functional theories (DFT)
It isn't unfetchable. |
05 May 2020 15:38:12
3.8.5_7 |
rene  |
Remove expired ports:
Adjusted for ports rescued since r534032
2020-05-05 audio/festvox-czech: Broken for more than 6 months
2020-05-05 audio/gkrellmvolume2: Broken for more than 6 months
2020-05-05 audio/mixmos: Broken for more than 6 months
2020-05-05 audio/mma: Broken for more than 6 months
2020-05-05 audio/pd-cyclone: Broken for more than 6 months
2020-05-05 audio/shorten: Broken for more than 6 months
2020-05-05 audio/taglib-sharp: Broken for more than 6 months
2020-05-05 audio/xhippo: Broken for more than 6 months
2020-05-05 biology/consed: Broken for more than 6 months
2020-05-05 biology/plinkseq: Broken for more than 6 months
2020-05-05 biology/seqtools: Broken for more than 6 months (Only the first 15 lines of the commit message are shown above ) |
04 Apr 2020 20:51:41
3.8.5_7  |
antoine  |
Deprecate ports broken for more than 6 months |
08 Mar 2020 21:56:37
3.8.5_7 |
jbeich  |
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 |
01 Jan 2020 11:46:08
3.8.5_6 |
rene  |
Resurrect ports depending on devel/openmp.
These ports will transition transparantly to openmp from base once
FreeBSD 12.0 reaches end-of-life.
Reported by: jbeich [1] [2]
[1] https://lists.freebsd.org/pipermail/svn-ports-head/2019-May/210482.html
[2] https://lists.freebsd.org/pipermail/svn-ports-head/2019-December/229648.html |
31 Dec 2019 17:00:29
3.8.5_6 |
rene  |
Remove expired ports:
2019-12-31 accessibility/linux-c6-atk: Superseded by CentOS 7
2019-12-31 audio/exaile-devel: this port is older than audio/exaile
2019-12-31 audio/linux-c6-alsa-lib: Superseded by CentOS 7
2019-12-31 audio/linux-c6-alsa-plugins-oss: Superseded by CentOS 7
2019-12-31 audio/linux-c6-alsa-plugins-pulseaudio: Superseded by CentOS 7
2019-12-31 audio/linux-c6-alsa-utils: Superseded by CentOS 7
2019-12-31 audio/linux-c6-flac: Superseded by CentOS 7
2019-12-31 audio/linux-c6-libaudiofile: Superseded by CentOS 7
2019-12-31 audio/linux-c6-libogg: Superseded by CentOS 7
2019-12-31 audio/linux-c6-libsndfile: Superseded by CentOS 7
2019-12-31 audio/linux-c6-libvorbis: Superseded by CentOS 7
2019-12-31 audio/linux-c6-mikmod: Superseded by CentOS 7
2019-12-31 audio/linux-c6-nas-libs: Superseded by CentOS 7 (Only the first 15 lines of the commit message are shown above ) |
06 Nov 2019 16:26:35
3.8.5_6 |
antoine  |
Mark a few ports BROKEN (unfetchable) |
21 Sep 2019 18:59:57
3.8.5_6 |
jbeich  |
devel/openmp: update to 9.0.0
- Connect tests to the framework to help QA remaining patches
- Force rebuild all consumers after https://reviews.llvm.org/D59783
Changes: http://llvm.org/viewvc/llvm-project/openmp/tags/RELEASE_900/final/?view=log
ABI: https://abi-laboratory.pro/tracker/timeline/llvm_openmp/ |
26 Jul 2019 20:46:57
3.8.5_5 |
gerald  |
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 |
27 May 2019 20:55:57
3.8.5_4 |
antoine  |
Chase devel/openmp expiration |
19 May 2019 02:25:00
3.8.5_4 |
yuri  |
science/openmx: Unbreak on 13: /usr/lib/libomp.so conflicting with the 'openmp'
package has been added to 13-CURRENT
LIB_DEPENDS=libomp.so:devel/openmp now causes this problem in multiple ports.
Reported by: fallout |
08 May 2019 16:05:53
3.8.5_4 |
jbeich  |
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 |
22 Apr 2019 13:16:34
3.8.5_3 |
gerald  |
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 |
12 Dec 2018 01:35:36
3.8.5_2 |
gerald  |
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 |
22 Sep 2018 16:36:38
3.8.5_1 |
yuri  |
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 |
15 Sep 2018 03:52:28
3.8.5 |
yuri  |
science/openmx: BROKEN on i386 pending the llvm bug resolution
Reported by: fallout |
12 Sep 2018 03:00:47
3.8.5 |
yuri  |
New port: science/openmx: Nanoscale material simulations using density
functional theories (DFT) |