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Port details
cp2k Quantum chemistry and solid state physics software package
2022.2_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 View this port on Repology. pkg-fallout 2022.2_1Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2018-09-04 21:28:42
Last Update: 2024-01-01 11:49:51
Commit Hash: f2489ab
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.
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb

Manual pages:
FreshPorts has no man page information for this port.
pkg-plist: as obtained via: make generate-plist
Expand this list (9 items)
Collapse this list.
  1. bin/cp2k.ssmp
  2. bin/cp2k_shell.ssmp
  3. bin/dumpdcd.ssmp
  4. bin/graph.ssmp
  5. bin/grid_miniapp.ssmp
  6. bin/xyz2dcd.ssmp
  7. /usr/local/share/licenses/cp2k-2022.2_2/catalog.mk
  8. /usr/local/share/licenses/cp2k-2022.2_2/LICENSE
  9. /usr/local/share/licenses/cp2k-2022.2_2/GPLv2+
Collapse this list.
Dependency lines:
  • cp2k>0:science/cp2k
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 = 1664983664 SHA256 (cp2k-cp2k-v2022.2_GH0.tar.gz) = bad6662a62dba067004a78671e183cbf2a052df3cb06c670e9b2594bbea2e341 SIZE (cp2k-cp2k-v2022.2_GH0.tar.gz) = 76914155

Expand this list (4 items)

Collapse this list.

SHA256 (cp2k-dbcsr-c134996_GH0.tar.gz) = bfaed28798ce3d0312d857d09a79911fd3db0b5c8ae0a02d0f210de129d53686 SIZE (cp2k-dbcsr-c134996_GH0.tar.gz) = 2681082 SHA256 (pseewald-fprettify-71781aa_GH0.tar.gz) = 4115e800c24cc66da569245bee97ea4db18833c8a63d97769c866d2384cbbfb5 SIZE (pseewald-fprettify-71781aa_GH0.tar.gz) = 155272

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Packages (timestamps in pop-ups are UTC):
cp2k
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest2022.2_22022.2_2--2022.2_2-7.1.0.20200518-
FreeBSD:13:quarterly2022.2_22022.2_2--2022.2_2-2022.2_22022.2_2
FreeBSD:14:latest2022.2_22022.2_2--2022.2_2---
FreeBSD:14:quarterly2022.2_22022.2_2--2022.2_2-2022.2_22022.2_2
FreeBSD:15:latest2022.2_22022.2_2n/a-n/a-2022.2_22022.2_2
FreeBSD:15:quarterly--n/a-n/a---
Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. fypp : devel/py-fypp@py39
  2. gfortran12 : lang/gcc12
  3. gmake>=4.3 : devel/gmake
  4. python3.9 : lang/python39
  5. as : devel/binutils
Test dependencies:
  1. bash : shells/bash
Runtime dependencies:
  1. cp2k-data>0 : science/cp2k-data
  2. gfortran12 : lang/gcc12
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-2022.2_2: 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:
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/cp2k/cp2k/tar.gz/v2022.2?dummy=/
Collapse this list.

Number of commits found: 26

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
2022.2_2
01 Jan 2024 11:49:51
commit hash: f2489ab0c721f5ec60a9f8074e904cfbe5d21dfdcommit hash: f2489ab0c721f5ec60a9f8074e904cfbe5d21dfdcommit hash: f2489ab0c721f5ec60a9f8074e904cfbe5d21dfdcommit hash: f2489ab0c721f5ec60a9f8074e904cfbe5d21dfd files touched by this commit
Thierry Thomas (thierry) search for other commits by this committer
*/*: chase the upgrade of BLAS / LAPACK to 3.12.0

PR:		275860
2022.2_1
23 Apr 2023 09:09:58
commit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5b files touched by this commit
Gerald Pfeifer (gerald) search for other commits by this committer
*: Bump PORTREVISIONs for math/mpc update to 1.3.1
2022.2
05 Oct 2022 17:24:52
commit hash: fa0403090abc6378dab9ae3a377f4533e6a9ba4fcommit hash: fa0403090abc6378dab9ae3a377f4533e6a9ba4fcommit hash: fa0403090abc6378dab9ae3a377f4533e6a9ba4fcommit hash: fa0403090abc6378dab9ae3a377f4533e6a9ba4f files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/cp2k: Update 2022.1 -> 2022.2

Reported by:	portscout
07 Sep 2022 21:58:51
commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
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
commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
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 View all of this commit message)
2022.1
25 Jul 2022 02:05:43
commit hash: caa6112c41b2751a8cdc408a6e07abf6e835c28ccommit hash: caa6112c41b2751a8cdc408a6e07abf6e835c28ccommit hash: caa6112c41b2751a8cdc408a6e07abf6e835c28ccommit hash: caa6112c41b2751a8cdc408a6e07abf6e835c28c files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/cp2k: Broken on systems where OpenMP isn't enabled

Reported by:	fallout
2022.1
12 Jul 2022 04:10:08
commit hash: 1ce0df780cf29c2473f038e587af3d647806f984commit hash: 1ce0df780cf29c2473f038e587af3d647806f984commit hash: 1ce0df780cf29c2473f038e587af3d647806f984commit hash: 1ce0df780cf29c2473f038e587af3d647806f984 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/cp2k: Update 9.1.0 -> 2022.1
9.1.0
24 May 2022 01:34:18
commit hash: 2e76962a16fdd60ce35a4f9db7a55fd255679b78commit hash: 2e76962a16fdd60ce35a4f9db7a55fd255679b78commit hash: 2e76962a16fdd60ce35a4f9db7a55fd255679b78commit hash: 2e76962a16fdd60ce35a4f9db7a55fd255679b78 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/cp2k: Update 7.1.0-20200518 -> 9.1.0
7.1.0.20200518
07 Apr 2021 08:09:01
commit hash: cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash: cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash: cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash: cf118ccf875508b9a1c570044c93cfcc82bd455c files touched by this commit
Mathieu Arnold (mat) search for other commits by this committer
One more small cleanup, forgotten yesterday.
Reported by:	lwhsu
7.1.0.20200518
06 Apr 2021 14:31:07
commit hash: 305f148f482daf30dcf728039d03d019f88344ebcommit hash: 305f148f482daf30dcf728039d03d019f88344ebcommit hash: 305f148f482daf30dcf728039d03d019f88344ebcommit hash: 305f148f482daf30dcf728039d03d019f88344eb files touched by this commit
Mathieu Arnold (mat) search for other commits by this committer
Remove # $FreeBSD$ from Makefiles.
7.1.0.20200518
13 Jan 2021 23:03:31
Revision:561520Original commit files touched by this commit
linimon search for other commits by this committer
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
Revision:535965Original commit files touched by this commit
yuri search for other commits by this committer
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
Revision:534093Original commit files touched by this commit
rene search for other commits by this committer
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 View all of this commit message)
6.1.0_7
04 Apr 2020 20:51:41
Revision:530719Original commit files touched by this commit Sanity Test Failure
antoine search for other commits by this committer
Deprecate ports broken for more than 6 months
6.1.0_7
06 Nov 2019 16:26:35
Revision:516897Original commit files touched by this commit
antoine search for other commits by this committer
Mark a few ports BROKEN (unfetchable)
6.1.0_7
26 Jul 2019 20:46:57
Revision:507372Original commit files touched by this commit
gerald search for other commits by this committer
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
Revision:499638Original commit files touched by this commit
gerald search for other commits by this committer
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
Revision:498528Original commit files touched by this commit
yuri search for other commits by this committer
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
Revision:498147Original commit files touched by this commit
yuri search for other commits by this committer
science/cp2k: Supply the data directory needed for computation ; Change to
GitHub
6.1_4
26 Jan 2019 05:23:52
Revision:491235Original commit files touched by this commit
yuri search for other commits by this committer
science/cp2k: Remove contiguous blank lines
6.1_4
26 Jan 2019 05:20:14
Revision:491234Original commit files touched by this commit
yuri search for other commits by this committer
science/cp2k: Add missing executables that should be installed
6.1_3
12 Dec 2018 01:35:36
Revision:487272Original commit files touched by this commit
gerald search for other commits by this committer
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
Revision:480440Original commit files touched by this commit
yuri search for other commits by this committer
science/cp2k: Change from net/mpich2 -> net/mpich
6.1_1
14 Sep 2018 07:58:05
Revision:479762Original commit files touched by this commit
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
6.1_1
06 Sep 2018 00:58:22
Revision:479076Original commit files touched by this commit
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.
6.1
04 Sep 2018 21:28:27
Revision:478991Original commit files touched by this commit
yuri search for other commits by this committer
New port: science/cp2k: Quantum chemistry and solid state physics software
package

Number of commits found: 26