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Port details
cp2k Quantum chemistry and solid state physics software package
6.1_2 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: 04 Sep 2018 21:28:42
License: GPLv2+
CP2K is a quantum chemistry and solid state physics software package that can
perform atomistic simulations of solid state, liquid, molecular, periodic,
material, crystal, and biological systems. CP2K provides a general framework for
different modeling methods such as DFT using the mixed Gaussian and plane waves
approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2,
RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force
fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics,
metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level
spectroscopy, energy minimization, and transition state optimization using NEB
or dimer method.

WWW: https://www.cp2k.org/
SVNWeb : Homepage : PortsMon
    Pseudo-pkg-plist information, but much better, from make generate-plist
    Expand this list (4 items)
  1. bin/cp2k
  2. /usr/local/share/licenses/cp2k-6.1_2/catalog.mk
  3. /usr/local/share/licenses/cp2k-6.1_2/LICENSE
  4. /usr/local/share/licenses/cp2k-6.1_2/GPLv2+
  5. Collapse this list.

To install the port: cd /usr/ports/science/cp2k/ && make install clean
To add the package: pkg install cp2k

PKGNAME: cp2k

distinfo:

TIMESTAMP = 1536129970
SHA256 (cp2k-6.1.tar.bz2) = af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b
SIZE (cp2k-6.1.tar.bz2) = 55139278
SHA256 (f03e6277feea9a65d543ca6c1184f58d3e83bc2a.patch) = 5c7a010738e52cd9f0c8d8e10e3627dae7e2f05833cce343f87b0dbb7c7e6531
SIZE (f03e6277feea9a65d543ca6c1184f58d3e83bc2a.patch) = 1418
SHA256 (d00a71c4d0276aab849ac6a6483b9dcdb65613c9.patch) = 4cf2a15b3b859b07f11e21bd2a928cb2ac78866a2174e06551c861e633eb112d
SIZE (d00a71c4d0276aab849ac6a6483b9dcdb65613c9.patch) = 3823


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. gfortran7 : lang/gcc7
Library dependencies:
  1. libblas.so : math/blas
  2. libfftw3.so : math/fftw3
  3. liblapack.so : math/lapack
  4. libint.so : science/libint
There are no ports dependent upon this port

Configuration Options
===> The following configuration options are available for cp2k-6.1_2:
     LIBINT=on: Use libint to evaluate integrals
====> Multiprocessing: you have to select exactly one of them
     SERIAL=on: Single core (no multiprocessing)
     OPENMP=off: Parallel processing support via OpenMP
     MPI=off: MPI (Message Passing Interface) support
     OPENMP_MPI=off: Enable both OpenMP and MPI
===> Use 'make config' to modify these settings

USES:
fortran gmake localbase:ldflags python:build tar:bz2

Master Sites:
  1. http://cytranet.dl.sourceforge.net/project/cp2k/
  2. http://downloads.sourceforge.net/project/cp2k/
  3. http://excellmedia.dl.sourceforge.net/project/cp2k/
  4. http://freefr.dl.sourceforge.net/project/cp2k/
  5. http://jaist.dl.sourceforge.net/project/cp2k/
  6. http://kent.dl.sourceforge.net/project/cp2k/
  7. http://nchc.dl.sourceforge.net/project/cp2k/
  8. http://netcologne.dl.sourceforge.net/project/cp2k/
  9. http://netix.dl.sourceforge.net/project/cp2k/
  10. http://superb-dca2.dl.sourceforge.net/project/cp2k/
  11. http://superb-sea2.dl.sourceforge.net/project/cp2k/
  12. http://ufpr.dl.sourceforge.net/project/cp2k/
  13. http://vorboss.dl.sourceforge.net/project/cp2k/
  14. https://cytranet.dl.sourceforge.net/project/cp2k/
  15. https://downloads.sourceforge.net/project/cp2k/
  16. https://excellmedia.dl.sourceforge.net/project/cp2k/
  17. https://freefr.dl.sourceforge.net/project/cp2k/
  18. https://jaist.dl.sourceforge.net/project/cp2k/
  19. https://kent.dl.sourceforge.net/project/cp2k/
  20. https://nchc.dl.sourceforge.net/project/cp2k/
  21. https://netcologne.dl.sourceforge.net/project/cp2k/
  22. https://netix.dl.sourceforge.net/project/cp2k/
  23. https://superb-dca2.dl.sourceforge.net/project/cp2k/
  24. https://superb-sea2.dl.sourceforge.net/project/cp2k/
  25. https://ufpr.dl.sourceforge.net/project/cp2k/
  26. https://vorboss.dl.sourceforge.net/project/cp2k/

Number of commits found: 4

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
23 Sep 2018 00:25:19
Original commit files touched by this commit  6.1_2
Revision:480440
yuri search for other commits by this committer
science/cp2k: Change from net/mpich2 -> net/mpich
14 Sep 2018 07:58:05
Original commit files touched by this commit  6.1_1
Revision:479762
yuri search for other commits by this committer
science/cp2k: Require the option OPENMP=on in fftw3 for options OPENMP and
OPENMP_MPI

PR:		231163
Submitted by:	jhale
06 Sep 2018 00:58:22
Original commit files touched by this commit  6.1_1
Revision:479076
yuri search for other commits by this committer
science/cp2k: Add multiprocessing options MPI and OPENMP_MPI

The set of builds is defined in the project itself.
04 Sep 2018 21:28:27
Original commit files touched by this commit  6.1
Revision:478991
yuri search for other commits by this committer
New port: science/cp2k: Quantum chemistry and solid state physics software
package

Number of commits found: 4

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