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Port details
openmx Nanoscale material simulations using density functional theories (DFT)
3.8.5_1 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
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 12 Sep 2018 03:01:18
License: GPLv2
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 : Homepage : PortsMon
    Pseudo-pkg-plist information, but much better, from make generate-plist
    Expand this list (14 items)
  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_1/catalog.mk
  13. /usr/local/share/licenses/openmx-3.8.5_1/LICENSE
  14. /usr/local/share/licenses/openmx-3.8.5_1/GPLv2
  15. Collapse this list.

To install the port: cd /usr/ports/science/openmx/ && make install clean
To add the package: pkg install openmx

PKGNAME: openmx

distinfo:

TIMESTAMP = 1536713126
SHA256 (openmx/openmx3.8.tar.gz) = 36ee10d8b1587b25a2ca1d57f110111be65c4fb4dc820e6d93e1ed2b562634a1
SIZE (openmx/openmx3.8.tar.gz) = 143086177
SHA256 (openmx/patch3.8.5.tar.gz) = d0fea2ce956d796a87a4bc9e9d580fb115ff2a22764650fffa78bb79a1b30468
SIZE (openmx/patch3.8.5.tar.gz) = 316333


NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.

Build dependencies:
  1. gfortran7 : lang/gcc7
  2. gmake : devel/gmake
  3. as : devel/binutils
Runtime dependencies:
  1. gfortran7 : lang/gcc7
Library dependencies:
  1. libblas.so : math/blas
  2. libfftw3.so : math/fftw3
  3. liblapack.so : math/lapack
  4. libmpich.so : net/mpich
  5. libomp.so : devel/openmp
There are no ports dependent upon this port

Configuration Options
===> The following configuration options are available for openmx-3.8.5_1:
     SIMD=on: Use CPU-specific optimizations
===> Use 'make config' to modify these settings

USES:
dos2unix fortran gmake localbase:ldflags

Master Sites:
  1. http://www.openmx-square.org/

Number of commits found: 3

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
22 Sep 2018 16:36:38
Original commit files touched by this commit  3.8.5_1
Revision:480395
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
15 Sep 2018 03:52:28
Original commit files touched by this commit  3.8.5
Revision:479814
yuri search for other commits by this committer
science/openmx: BROKEN on i386 pending the llvm bug resolution

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

Number of commits found: 3

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