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Port details
dftbplus DFTB+: Package for performing fast atomistic simulations
18.2_3 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 22:25:35
License: GPLv3
DFTB+ is a fast and efficient versatile quantum mechanical simulation software
package. Using DFTB+ you can carry out quantum mechanical simulations similar to
density functional theory but in an approximate way, typically gaining around
two orders of magnitude in speed.

DFTB+ can be used either as a standalone application or embeded it into other
academic or commercial simulation packages as a library.

WWW: https://www.dftbplus.org/
SVNWeb : Homepage : PortsMon
    Pseudo-pkg-plist information, but much better, from make generate-plist
    Expand this list (54 items)
  1. /usr/local/share/licenses/dftbplus-18.2_3/catalog.mk
  2. /usr/local/share/licenses/dftbplus-18.2_3/LICENSE
  3. /usr/local/share/licenses/dftbplus-18.2_3/GPLv3
  4. bin/dftb+
  5. bin/dp_bands
  6. bin/dp_dos
  7. bin/gen2cif
  8. bin/gen2xyz
  9. bin/makecube
  10. bin/modes
  11. bin/repeatgen
  12. bin/straingen
  13. bin/waveplot
  14. bin/xyz2gen
  15. lib/python2.7/site-packages/dptools-18.2-py2.7.egg-info
  16. lib/python2.7/site-packages/dptools/__init__.py
  17. lib/python2.7/site-packages/dptools/__init__.pyc
  18. lib/python2.7/site-packages/dptools/__init__.pyo
  19. lib/python2.7/site-packages/dptools/bandout.py
  20. lib/python2.7/site-packages/dptools/bandout.pyc
  21. lib/python2.7/site-packages/dptools/bandout.pyo
  22. lib/python2.7/site-packages/dptools/cif.py
  23. lib/python2.7/site-packages/dptools/cif.pyc
  24. lib/python2.7/site-packages/dptools/cif.pyo
  25. lib/python2.7/site-packages/dptools/common.py
  26. lib/python2.7/site-packages/dptools/common.pyc
  27. lib/python2.7/site-packages/dptools/common.pyo
  28. lib/python2.7/site-packages/dptools/gen.py
  29. lib/python2.7/site-packages/dptools/gen.pyc
  30. lib/python2.7/site-packages/dptools/gen.pyo
  31. lib/python2.7/site-packages/dptools/geometry.py
  32. lib/python2.7/site-packages/dptools/geometry.pyc
  33. lib/python2.7/site-packages/dptools/geometry.pyo
  34. lib/python2.7/site-packages/dptools/grids.py
  35. lib/python2.7/site-packages/dptools/grids.pyc
  36. lib/python2.7/site-packages/dptools/grids.pyo
  37. lib/python2.7/site-packages/dptools/gridsio.py
  38. lib/python2.7/site-packages/dptools/gridsio.pyc
  39. lib/python2.7/site-packages/dptools/gridsio.pyo
  40. lib/python2.7/site-packages/dptools/scripts/__init__.py
  41. lib/python2.7/site-packages/dptools/scripts/__init__.pyc
  42. lib/python2.7/site-packages/dptools/scripts/__init__.pyo
  43. lib/python2.7/site-packages/dptools/scripts/common.py
  44. lib/python2.7/site-packages/dptools/scripts/common.pyc
  45. lib/python2.7/site-packages/dptools/scripts/common.pyo
  46. lib/python2.7/site-packages/dptools/scripts/repeatgen.py
  47. lib/python2.7/site-packages/dptools/scripts/repeatgen.pyc
  48. lib/python2.7/site-packages/dptools/scripts/repeatgen.pyo
  49. lib/python2.7/site-packages/dptools/scripts/straingen.py
  50. lib/python2.7/site-packages/dptools/scripts/straingen.pyc
  51. lib/python2.7/site-packages/dptools/scripts/straingen.pyo
  52. lib/python2.7/site-packages/dptools/xyz.py
  53. lib/python2.7/site-packages/dptools/xyz.pyc
  54. lib/python2.7/site-packages/dptools/xyz.pyo
  55. Collapse this list.

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

PKGNAME: dftbplus

distinfo:

TIMESTAMP = 1536799309
SHA256 (dftbplus-dftbplus-18.2_GH0.tar.gz) = 21846f0866cc8ca40d80776d2786c41aac3b05d759e8137c10490b677ab93e6c
SIZE (dftbplus-dftbplus-18.2_GH0.tar.gz) = 1053090
SHA256 (dftbplus-mpifx-099ff75_GH0.tar.gz) = 444d5f73eb112a9bb8e225e394aa5cd52406c69e652fd39a491fff696f5f8573
SIZE (dftbplus-mpifx-099ff75_GH0.tar.gz) = 59513
SHA256 (dftbplus-scalapackfx-86cd6e4_GH0.tar.gz) = 81e6330f392d3766199f646877e3fd2fe2bf2be6da26b3163a8fdb6a51ff88f1
SIZE (dftbplus-scalapackfx-86cd6e4_GH0.tar.gz) = 71360
SHA256 (dftbplus-dftd3-lib-00504a9_GH0.tar.gz) = b6d891320139d7b41029ddaa389eb92878a2f55be065fdc438d199e7e0414cbb
SIZE (dftbplus-dftd3-lib-00504a9_GH0.tar.gz) = 575172
SHA256 (dftbplus-testparams-1601609_GH0.tar.gz) = 3bbf8941d9339a5ed93e98c967ce965dfc6f2108c6c4ca536c71b7002ba2a1f2
SIZE (dftbplus-testparams-1601609_GH0.tar.gz) = 5255839


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. python2.7 : lang/python27
  4. as : devel/binutils
Runtime dependencies:
  1. py27-numpy>0 : math/py-numpy@py27
  2. gfortran7 : lang/gcc7
  3. python2.7 : lang/python27
Library dependencies:
  1. libblas.so : math/blas
  2. liblapack.so : math/lapack
  3. libomp.so : devel/openmp
  4. libmpich.so : net/mpich
  5. libscalapack.so : math/scalapack
There are no ports dependent upon this port

Configuration Options
===> The following configuration options are available for dftbplus-18.2_3:
     ARPACK=off: Build with ARPACK for large eigenvalue problems
     DFTD3=on: Build with libdft3
     MPI=on: MPI (Message Passing Interface) support
     SOCKETS=on: Build with sockets library
===> Use 'make config' to modify these settings

USES:
fortran gmake python shebangfix

Master Sites:
  1. https://codeload.github.com/dftbplus/dftbplus/tar.gz/18.2?dummy=/

Number of commits found: 6

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
04 Oct 2018 21:10:42
Original commit files touched by this commit  18.2_3
Revision:481254
yuri search for other commits by this committer
science/dftbplus science/mbdyn science/octopus: Change from math/arpack to
math/arpack-ng
22 Sep 2018 16:36:38
Original commit files touched by this commit  18.2_2
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
13 Sep 2018 19:16:13
Original commit files touched by this commit  18.2_1
Revision:479690
yuri search for other commits by this committer
science/dftbplus: Correct license; Correct patches

Port changes:
* Change LICENSE to GPLv3: LGPL3+ combined with GPLv1+ yields GPLv3
* Remove some unnecessary patches, also correct patch, binaries don't change
13 Sep 2018 17:38:23
Original commit files touched by this commit  18.2_1
Revision:479684
yuri search for other commits by this committer
science/dftbplus: Update license; Add the 'test' target; etc.

Port changes:
* Fix the mistake in LICENSE
* Add the 'test' target, bundle the test potentials for it
* Update COMMENT to include a commonly known name for this package
* Pass build params via MAKE_ARGS, remove unnecessary patch related to this
* Add a patch to the makefile to print build parameters
13 Sep 2018 00:26:41
Original commit files touched by this commit  18.2_1
Revision:479657
yuri search for other commits by this committer
science/dftbplus: Fix ARPACK handling; Link with clang; etc

* ARPACK option is for non-MPI build only
* Make it link using clang
* Add openmp dependency
12 Sep 2018 22:25:20
Original commit files touched by this commit  18.2
Revision:479622
yuri search for other commits by this committer
New port: science/dftbplus: Package for performing fast atomistic simulations

Number of commits found: 6

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