| Port details |
- cp2k Quantum chemistry and solid state physics software package
- 2024.3 science
 =2      2022.2_2Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2018-09-04 21:28:42
- Last Update: 2024-09-11 04:09:33
- Commit Hash: f82e1a2
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py39-PyOpenGL, p5-Sane
- License: GPLv2+
- WWW:
- https://www.cp2k.org/
- 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.
  ¦  ¦  ¦  ¦ 
- Manual pages:
- FreshPorts has no man page information for this port.
- 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 = 1725945245
SHA256 (cp2k-cp2k-v2024.3_GH0.tar.gz) = 2d439541b469ee75598ac934a9a3cd02b428e9d1bd26a1d110f706d453f146ef
SIZE (cp2k-cp2k-v2024.3_GH0.tar.gz) = 85449047
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@py311
- cmake : devel/cmake-core
- gfortran13 : lang/gcc13
- python3.11 : lang/python311
- gcc13 : lang/gcc13
- as : devel/binutils
- Test dependencies:
-
- bash : shells/bash
- python3.11 : lang/python311
- Runtime dependencies:
-
- cp2k-data>0 : science/cp2k-data
- gfortran13 : lang/gcc13
- gcc13 : lang/gcc13
- Library dependencies:
-
- libdbcsr.so : math/dbcsr
- libfftw3.so : math/fftw3
- libopenblas.so : math/openblas
- libscalapack.so : math/scalapack
- libmpich.so : net/mpich
- There are no ports dependent upon this port
Configuration Options:- ===> The following configuration options are available for cp2k-2024.3:
LIBINT=off: Use libint to evaluate integrals
MPIX=on: Enable MPI
===> Use 'make config' to modify these settings
- Options name:
- science_cp2k
- USES:
- cmake fortran localbase:ldflags python:build,test shebangfix tar:bz2 mpi:mpich pkgconfig
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
|
| Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
| Commit | Credits | Log message |
|---|
2024.3
11 Sep 2024 04:09:33
 |
Yuri Victorovich (yuri) |
*/*: Cosmetic changes |
2024.3
11 Sep 2024 02:45:59
|
Yuri Victorovich (yuri) |
science/cp2k{,-data}: update 2024.2 → 2024.3
Reported by: portscout |
2024.2_1
04 Sep 2024 08:08:17
|
Yuri Victorovich (yuri) |
science/cp2k: Remove gcc version from include paths
PR: 281244
Reported by: Lorenzo Salvadore <salvadore@freebsd.org> |
2024.2
26 Aug 2024 02:05:40
|
Yuri Victorovich (yuri) |
science/cp2k: Remove unnecessary patch |
2024.2
26 Aug 2024 00:52:25
|
Yuri Victorovich (yuri) |
science/cp2k{,-data}: update 2022.2 → 2024.2 |
2022.2_2
01 Jan 2024 11:49:51
|
Thierry Thomas (thierry) |
*/*: chase the upgrade of BLAS / LAPACK to 3.12.0
PR: 275860 |
2022.2_1
23 Apr 2023 09:09:58
|
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
2022.2
05 Oct 2022 17:24:52
|
Yuri Victorovich (yuri) |
science/cp2k: Update 2022.1 -> 2022.2
Reported by: portscout |
07 Sep 2022 21:58:51
|
Stefan Eßer (se) |
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) |
2022.1
07 Sep 2022 21:10:59
|
Stefan Eßer (se) |
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  ) |
2022.1
25 Jul 2022 02:05:43
|
Yuri Victorovich (yuri) |
science/cp2k: Broken on systems where OpenMP isn't enabled
Reported by: fallout |
2022.1
12 Jul 2022 04:10:08
|
Yuri Victorovich (yuri) |
science/cp2k: Update 9.1.0 -> 2022.1 |
9.1.0
24 May 2022 01:34:18
|
Yuri Victorovich (yuri) |
science/cp2k: Update 7.1.0-20200518 -> 9.1.0 |
7.1.0.20200518
07 Apr 2021 08:09:01
|
Mathieu Arnold (mat) |
One more small cleanup, forgotten yesterday.
Reported by: lwhsu |
7.1.0.20200518
06 Apr 2021 14:31:07
|
Mathieu Arnold (mat) |
Remove # $FreeBSD$ from Makefiles. |
7.1.0.20200518
13 Jan 2021 23:03:31
 |
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) |
7.1.0.20200518
20 May 2020 02:27:16
|
yuri |
Re-add port: science/cp2k: Quantum chemistry and solid state physics software
package; Update 6.1.0 -> 7.1.0-20200518 |
6.1.0_7
05 May 2020 15:38:12
|
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 ) |
6.1.0_7
04 Apr 2020 20:51:41
 |
antoine |
Deprecate ports broken for more than 6 months |
6.1.0_7
06 Nov 2019 16:26:35
|
antoine |
Mark a few ports BROKEN (unfetchable) |
6.1.0_7
26 Jul 2019 20:46:57
|
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 |
6.1.0_6
22 Apr 2019 13:16:34
|
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 |
6.1.0_5
10 Apr 2019 04:21:15
|
yuri |
science/cp2k: fix build with GCC-based architectures
PR: 237147
Submitted by: Piotr Kubaj <pkubaj@anongoth.pl> |
6.1.0_5
06 Apr 2019 16:28:55
|
yuri |
science/cp2k: Supply the data directory needed for computation ; Change to
GitHub |
6.1_4
26 Jan 2019 05:23:52
|
yuri |
science/cp2k: Remove contiguous blank lines |
6.1_4
26 Jan 2019 05:20:14
|
yuri |
science/cp2k: Add missing executables that should be installed |
6.1_3
12 Dec 2018 01:35:36
|
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 |
6.1_2
23 Sep 2018 00:25:19
|
yuri |
science/cp2k: Change from net/mpich2 -> net/mpich |
6.1_1
14 Sep 2018 07:58:05
|
yuri |
science/cp2k: Require the option OPENMP=on in fftw3 for options OPENMP and
OPENMP_MPI
PR: 231163
Submitted by: jhale |
6.1_1
06 Sep 2018 00:58:22
|
yuri |
science/cp2k: Add multiprocessing options MPI and OPENMP_MPI
The set of builds is defined in the project itself. |
6.1
04 Sep 2018 21:28:27
|
yuri |
New port: science/cp2k: Quantum chemistry and solid state physics software
package |
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