| Port details |
- cp2k Quantum chemistry and solid state physics software package
- 2022.1 science
 =0      Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2018-09-04 21:28:42
- Last Update: 2022-07-25 02:05:43
- Commit Hash: caa6112
- License: GPLv2+
- Description:
- 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 : git : Homepage
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- To install the port:
- cd /usr/ports/science/cp2k/ && make install clean
- To add the package, run one of these commands:
- pkg install science/cp2k
- pkg install cp2k
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: cp2k
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1657410607
SHA256 (cp2k-cp2k-v2022.1_GH0.tar.gz) = 10c0e31bc67bd4871c61047c5f990eb6dac44c6237c3a0b75047a99207021986
SIZE (cp2k-cp2k-v2022.1_GH0.tar.gz) = 76905358
- 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:
-
- fypp : devel/py-fypp@py39
- gfortran11 : lang/gcc11
- gmake>=4.3 : devel/gmake
- python3.9 : lang/python39
- as : devel/binutils
- Runtime dependencies:
-
- cp2k-data>0 : science/cp2k-data
- gfortran11 : lang/gcc11
- Library dependencies:
-
- libblas.so : math/blas
- libfftw3.so : math/fftw3
- liblapack.so : math/lapack
- libint.so : science/libint
- There are no ports dependent upon this port
- Configuration Options:
- ===> The following configuration options are available for cp2k-2022.1:
LIBINT=on: Use libint to evaluate integrals
====> Multiprocessing: you have to select exactly one of them
SERIAL=off: Single core (no multiprocessing)
OPENMP=on: 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
- Options name:
- science_cp2k
- USES:
- fortran gmake localbase:ldflags python:build shebangfix tar:bz2
- 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 |
|---|
25 Jul 2022 02:05:43
  2022.1 |
Yuri Victorovich (yuri) |
science/cp2k: Broken on systems where OpenMP isn't enabled
Reported by: fallout |
12 Jul 2022 04:10:08
2022.1 |
Yuri Victorovich (yuri) |
science/cp2k: Update 9.1.0 -> 2022.1 |
24 May 2022 01:34:18
9.1.0 |
Yuri Victorovich (yuri) |
science/cp2k: Update 7.1.0-20200518 -> 9.1.0 |
07 Apr 2021 08:09:01
7.1.0.20200518 |
Mathieu Arnold (mat) |
One more small cleanup, forgotten yesterday.
Reported by: lwhsu |
06 Apr 2021 14:31:07
7.1.0.20200518 |
Mathieu Arnold (mat) |
Remove # $FreeBSD$ from Makefiles. |
13 Jan 2021 23:03:31
  7.1.0.20200518 |
linimon |
Update GCC_DEFAULT from 9 to 10.
A few (mostly Fortran-based) ports need to be patched because GCC 10
is stricter. A handful of ports need to be restricted to GCC 9 because
they fail with 10.
5 ports still fail with GCC 10. However, seeing as this work has been
ongoing since 2020-05-24, it is simply time to make the commit and
notify the affected maintainers.
While here, pet portlint (Makevar order).
PR: 246700
Submitted by: gerald
Approved by: antoine (after many, many, -exp runs) |
20 May 2020 02:27:16
7.1.0.20200518 |
yuri |
Re-add port: science/cp2k: Quantum chemistry and solid state physics software
package; Update 6.1.0 -> 7.1.0-20200518 |
05 May 2020 15:38:12
6.1.0_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
6.1.0_7  |
antoine |
Deprecate ports broken for more than 6 months |
06 Nov 2019 16:26:35
6.1.0_7 |
antoine |
Mark a few ports BROKEN (unfetchable) |
26 Jul 2019 20:46:57
6.1.0_7 |
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 |
22 Apr 2019 13:16:34
6.1.0_6 |
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 |
10 Apr 2019 04:21:15
6.1.0_5 |
yuri |
science/cp2k: fix build with GCC-based architectures
PR: 237147
Submitted by: Piotr Kubaj <pkubaj@anongoth.pl> |
06 Apr 2019 16:28:55
6.1.0_5 |
yuri |
science/cp2k: Supply the data directory needed for computation ; Change to
GitHub |
26 Jan 2019 05:23:52
6.1_4 |
yuri |
science/cp2k: Remove contiguous blank lines |
26 Jan 2019 05:20:14
6.1_4 |
yuri |
science/cp2k: Add missing executables that should be installed |
12 Dec 2018 01:35:36
6.1_3 |
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 |
23 Sep 2018 00:25:19
6.1_2 |
yuri |
science/cp2k: Change from net/mpich2 -> net/mpich |
14 Sep 2018 07:58:05
6.1_1 |
yuri |
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
6.1_1 |
yuri |
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
6.1 |
yuri |
New port: science/cp2k: Quantum chemistry and solid state physics software
package |
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