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Port details
openmx Nanoscale material simulations using density functional theories (DFT)
3.8.5_10 science on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port View this port on Repology. pkg-fallout 3.8.5_9Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2018-09-12 03:01:18
Last Update: 2024-01-01 11:49:51
Commit Hash: f2489ab
License: GPLv2
WWW:
http://www.openmx-square.org/
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.
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb

Manual pages:
FreshPorts has no man page information for this port.
pkg-plist: as obtained via: make generate-plist
Expand this list (14 items)
Collapse this list.
  1. bin/openmx
  2. bin/DosMain
  3. bin/jx
  4. bin/analysis_example
  5. bin/esp
  6. bin/polB
  7. bin/bandgnu13
  8. bin/bin2txt
  9. bin/cube2xsf
  10. bin/intensity_map
  11. bin/md2axsf
  12. /usr/local/share/licenses/openmx-3.8.5_10/catalog.mk
  13. /usr/local/share/licenses/openmx-3.8.5_10/LICENSE
  14. /usr/local/share/licenses/openmx-3.8.5_10/GPLv2
Collapse this list.
Dependency lines:
  • openmx>0:science/openmx
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

Expand this list (2 items)

Collapse this list.

SHA256 (openmx/patch3.8.5.tar.gz) = d0fea2ce956d796a87a4bc9e9d580fb115ff2a22764650fffa78bb79a1b30468 SIZE (openmx/patch3.8.5.tar.gz) = 316333

Collapse this list.


Packages (timestamps in pop-ups are UTC):
openmx
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest-3.8.5_10------
FreeBSD:13:quarterly-3.8.5_10------
FreeBSD:14:latest-3.8.5_10------
FreeBSD:14:quarterly-3.8.5_10------
FreeBSD:15:latest-3.8.5_10n/a-n/a---
FreeBSD:15:quarterly--n/a-n/a---
Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. gfortran12 : lang/gcc12
  2. gmake>=4.3 : devel/gmake
  3. as : devel/binutils
Runtime dependencies:
  1. gfortran12 : lang/gcc12
Library dependencies:
  1. libblas.so : math/blas
  2. libfftw3.so : math/fftw3
  3. liblapack.so : math/lapack
  4. 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_10: 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:
Expand this list (1 items)
Collapse this list.
  1. http://www.openmx-square.org/
Collapse this list.

Number of commits found: 24

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
3.8.5_10
01 Jan 2024 11:49:51
commit hash: f2489ab0c721f5ec60a9f8074e904cfbe5d21dfdcommit hash: f2489ab0c721f5ec60a9f8074e904cfbe5d21dfdcommit hash: f2489ab0c721f5ec60a9f8074e904cfbe5d21dfdcommit hash: f2489ab0c721f5ec60a9f8074e904cfbe5d21dfd files touched by this commit
Thierry Thomas (thierry) search for other commits by this committer
*/*: chase the upgrade of BLAS / LAPACK to 3.12.0

PR:		275860
3.8.5_9
10 Dec 2023 10:23:11
commit hash: 843da99a87b4c6b3953bcd4153ed1212636783c9commit hash: 843da99a87b4c6b3953bcd4153ed1212636783c9commit hash: 843da99a87b4c6b3953bcd4153ed1212636783c9commit hash: 843da99a87b4c6b3953bcd4153ed1212636783c9 files touched by this commit
Thierry Thomas (thierry) search for other commits by this committer
*/*: bump PORTREVISION after the upgrade of MPICH to 4.1.2
3.8.5_8
23 Apr 2023 09:09:58
commit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5b files touched by this commit
Gerald Pfeifer (gerald) search for other commits by this committer
*: Bump PORTREVISIONs for math/mpc update to 1.3.1
07 Sep 2022 21:58:51
commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
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)
3.8.5_7
07 Sep 2022 21:10:59
commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
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 View all of this commit message)
3.8.5_7
05 Sep 2021 17:00:44
commit hash: 511d2ff09db0559eae22002edb94d9abf6d4687fcommit hash: 511d2ff09db0559eae22002edb94d9abf6d4687fcommit hash: 511d2ff09db0559eae22002edb94d9abf6d4687fcommit hash: 511d2ff09db0559eae22002edb94d9abf6d4687f files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/openmx: Cleanup - remove unnecessary lines

Reported by:	gerald
3.8.5_7
05 Sep 2021 13:58:10
commit hash: 5e376f043a7b3aecf5e5de52a197f6ebba8035b7commit hash: 5e376f043a7b3aecf5e5de52a197f6ebba8035b7commit hash: 5e376f043a7b3aecf5e5de52a197f6ebba8035b7commit hash: 5e376f043a7b3aecf5e5de52a197f6ebba8035b7 files touched by this commit
Gerald Pfeifer (gerald) search for other commits by this committer
science/openmx: Remove $FreeBSD$

When this port was resurrected the $FreeBSD$ marker was resurrected,
too, while we globally had abandoned it in the meantime.
3.8.5_7
15 Aug 2021 07:33:07
commit hash: 54e006aa76169cc6e9be20cdcfa233e8e376d824commit hash: 54e006aa76169cc6e9be20cdcfa233e8e376d824commit hash: 54e006aa76169cc6e9be20cdcfa233e8e376d824commit hash: 54e006aa76169cc6e9be20cdcfa233e8e376d824 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/openmx: Re-add port: Nanoscale material simulations using density
functional theories (DFT)

It isn't unfetchable.
3.8.5_7
05 May 2020 15:38:12
Revision:534093Original commit files touched by this commit
rene search for other commits by this committer
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 View all of this commit message)
3.8.5_7
04 Apr 2020 20:51:41
Revision:530719Original commit files touched by this commit Sanity Test Failure
antoine search for other commits by this committer
Deprecate ports broken for more than 6 months
3.8.5_7
08 Mar 2020 21:56:37
Revision:528082Original commit files touched by this commit
jbeich search for other commits by this committer
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
3.8.5_6
01 Jan 2020 11:46:08
Revision:521714Original commit files touched by this commit
rene search for other commits by this committer
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
3.8.5_6
31 Dec 2019 17:00:29
Revision:521645Original commit files touched by this commit
rene search for other commits by this committer
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 View all of this commit message)
3.8.5_6
06 Nov 2019 16:26:35
Revision:516897Original commit files touched by this commit
antoine search for other commits by this committer
Mark a few ports BROKEN (unfetchable)
3.8.5_6
21 Sep 2019 18:59:57
Revision:512535Original commit files touched by this commit
jbeich search for other commits by this committer
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/
3.8.5_5
26 Jul 2019 20:46:57
Revision:507372Original commit files touched by this commit
gerald search for other commits by this committer
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
3.8.5_4
27 May 2019 20:55:57
Revision:502830Original commit files touched by this commit
antoine search for other commits by this committer
Chase devel/openmp expiration
3.8.5_4
19 May 2019 02:25:00
Revision:502004Original commit files touched by this commit
yuri search for other commits by this committer
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
3.8.5_4
08 May 2019 16:05:53
Revision:501030Original commit files touched by this commit
jbeich search for other commits by this committer
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
3.8.5_3
22 Apr 2019 13:16:34
Revision:499638Original commit files touched by this commit
gerald search for other commits by this committer
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
3.8.5_2
12 Dec 2018 01:35:36
Revision:487272Original commit files touched by this commit
gerald search for other commits by this committer
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
3.8.5_1
22 Sep 2018 16:36:38
Revision:480395Original commit files touched by this commit
yuri search for other commits by this committer
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
3.8.5
15 Sep 2018 03:52:28
Revision:479814Original commit files touched by this commit
yuri search for other commits by this committer
science/openmx: BROKEN on i386 pending the llvm bug resolution

Reported by:	fallout
3.8.5
12 Sep 2018 03:00:47
Revision:479581Original commit files touched by this commit
yuri search for other commits by this committer
New port: science/openmx: Nanoscale material simulations using density
functional theories (DFT)

Number of commits found: 24