cp2k-3.0-4.fc25.x86_64.rpm


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Description

cp2k - Ab Initio Molecular Dynamics

Property Value
Distribution Fedora 25
Repository Fedora x86_64
Package name cp2k
Package version 3.0
Package release 4.fc25
Package architecture x86_64
Package type rpm
Installed size 48.97 MB
Download size 13.46 MB
Official Mirror dl.fedoraproject.org
CP2K is a freely available (GPL) program, written in Fortran 95, to
perform atomistic and molecular simulations of solid state, liquid,
molecular and biological systems. It provides a general framework for
different methods such as e.g. density functional theory (DFT) using a
mixed Gaussian and plane waves approach (GPW), and classical pair and
many-body potentials.
CP2K does not implement Car-Parinello Molecular Dynamics (CPMD).
This package contains the non-MPI single process and multi-threaded versions.

Alternatives

Package Version Architecture Repository
cp2k-3.0-4.fc25.i686.rpm 3.0 i686 Fedora
cp2k - - -

Requires

Name Value
cp2k-common = 3.0-4.fc25
libc.so.6(GLIBC_2.14)(64bit) -
libderiv-stable.so.1()(64bit) -
libfftw3.so.3()(64bit) -
libfftw3_omp.so.3()(64bit) -
libgcc_s.so.1()(64bit) -
libgcc_s.so.1(GCC_3.0)(64bit) -
libgcc_s.so.1(GCC_3.3.1)(64bit) -
libgcc_s.so.1(GCC_4.0.0)(64bit) -
libgfortran.so.3()(64bit) -
libgfortran.so.3(GFORTRAN_1.0)(64bit) -
libgfortran.so.3(GFORTRAN_1.4)(64bit) -
libint(api)(x86-64) = 0
libint-stable.so.1()(64bit) -
libm.so.6()(64bit) -
libm.so.6(GLIBC_2.2.5)(64bit) -
libquadmath.so.0()(64bit) -
libsatlas.so.3()(64bit) -
libxc.so.4()(64bit) -
libxcf90.so.4()(64bit) -
rtld(GNU_HASH) -

Provides

Name Value
cp2k = 3.0-4.fc25
cp2k(x86-64) = 3.0-4.fc25

Download

Type URL
Binary Package cp2k-3.0-4.fc25.x86_64.rpm
Source Package cp2k-3.0-4.fc25.src.rpm

Install Howto

Install the cp2k rpm package:

# dnf install cp2k

Files

Path
/usr/bin/cp2k.sopt
/usr/bin/cp2k.ssmp
/usr/bin/cp2k_shell.sopt
/usr/bin/cp2k_shell.ssmp
/usr/lib64/cp2k/libclsmm.sopt.so
/usr/lib64/cp2k/libclsmm.ssmp.so
/usr/lib64/cp2k/libcp2kacc.sopt.so
/usr/lib64/cp2k/libcp2kacc.ssmp.so
/usr/lib64/cp2k/libcp2kaccmic.sopt.so
/usr/lib64/cp2k/libcp2kaccmic.ssmp.so
/usr/lib64/cp2k/libcp2kaccopencl.sopt.so
/usr/lib64/cp2k/libcp2kaccopencl.ssmp.so
/usr/lib64/cp2k/libcp2kao.sopt.so
/usr/lib64/cp2k/libcp2kao.ssmp.so
/usr/lib64/cp2k/libcp2kbase.sopt.so
/usr/lib64/cp2k/libcp2kbase.ssmp.so
/usr/lib64/cp2k/libcp2kcommon.sopt.so
/usr/lib64/cp2k/libcp2kcommon.ssmp.so
/usr/lib64/cp2k/libcp2kdbcsrwrap.sopt.so
/usr/lib64/cp2k/libcp2kdbcsrwrap.ssmp.so
/usr/lib64/cp2k/libcp2kemd.sopt.so
/usr/lib64/cp2k/libcp2kemd.ssmp.so
/usr/lib64/cp2k/libcp2kfft.sopt.so
/usr/lib64/cp2k/libcp2kfft.ssmp.so
/usr/lib64/cp2k/libcp2kfm.sopt.so
/usr/lib64/cp2k/libcp2kfm.ssmp.so
/usr/lib64/cp2k/libcp2kgrid.sopt.so
/usr/lib64/cp2k/libcp2kgrid.ssmp.so
/usr/lib64/cp2k/libcp2khfxbase.sopt.so
/usr/lib64/cp2k/libcp2khfxbase.ssmp.so
/usr/lib64/cp2k/libcp2kinput.sopt.so
/usr/lib64/cp2k/libcp2kinput.ssmp.so
/usr/lib64/cp2k/libcp2kmain.sopt.so
/usr/lib64/cp2k/libcp2kmain.ssmp.so
/usr/lib64/cp2k/libcp2kmc.sopt.so
/usr/lib64/cp2k/libcp2kmc.ssmp.so
/usr/lib64/cp2k/libcp2kmetadyn_tools.sopt.so
/usr/lib64/cp2k/libcp2kmetadyn_tools.ssmp.so
/usr/lib64/cp2k/libcp2kmotion.sopt.so
/usr/lib64/cp2k/libcp2kmotion.ssmp.so
/usr/lib64/cp2k/libcp2kmpiwrap.sopt.so
/usr/lib64/cp2k/libcp2kmpiwrap.ssmp.so
/usr/lib64/cp2k/libcp2kpw.sopt.so
/usr/lib64/cp2k/libcp2kpw.ssmp.so
/usr/lib64/cp2k/libcp2kstart.sopt.so
/usr/lib64/cp2k/libcp2kstart.ssmp.so
/usr/lib64/cp2k/libcp2ksubsys.sopt.so
/usr/lib64/cp2k/libcp2ksubsys.ssmp.so
/usr/lib64/cp2k/libcp2kswarm.sopt.so
/usr/lib64/cp2k/libcp2kswarm.ssmp.so
/usr/lib64/cp2k/libcp2kthermostat.sopt.so
/usr/lib64/cp2k/libcp2kthermostat.ssmp.so
/usr/lib64/cp2k/libcp2ktmc.sopt.so
/usr/lib64/cp2k/libcp2ktmc.ssmp.so
/usr/lib64/cp2k/libcp2kxc.sopt.so
/usr/lib64/cp2k/libcp2kxc.ssmp.so
/usr/lib64/cp2k/libdbcsr.sopt.so
/usr/lib64/cp2k/libdbcsr.ssmp.so
/usr/lib64/cp2k/libdbcsrarnoldi.sopt.so
/usr/lib64/cp2k/libdbcsrarnoldi.ssmp.so
/usr/lib64/cp2k/libdbcsrbase.sopt.so
/usr/lib64/cp2k/libdbcsrbase.ssmp.so
/usr/lib64/cp2k/libdbcsrbblock.sopt.so
/usr/lib64/cp2k/libdbcsrbblock.ssmp.so
/usr/lib64/cp2k/libdbcsrbdist.sopt.so
/usr/lib64/cp2k/libdbcsrbdist.ssmp.so
/usr/lib64/cp2k/libdbcsrdata.sopt.so
/usr/lib64/cp2k/libdbcsrdata.ssmp.so
/usr/lib64/cp2k/libdbcsrerr.sopt.so
/usr/lib64/cp2k/libdbcsrerr.ssmp.so
/usr/lib64/cp2k/libdbcsrmm.sopt.so
/usr/lib64/cp2k/libdbcsrmm.ssmp.so
/usr/lib64/cp2k/libdbcsrops.sopt.so
/usr/lib64/cp2k/libdbcsrops.ssmp.so
/usr/lib64/cp2k/libdbcsrvec.sopt.so
/usr/lib64/cp2k/libdbcsrvec.ssmp.so
/usr/lib64/cp2k/libmicsmm.sopt.so
/usr/lib64/cp2k/libmicsmm.ssmp.so

Changelog

2016-05-26 - Dominik Mierzejewski <rpm@greysector.net> - 3.0-4
- merge cp2k-shared.patch into cp2k-rpm.patch
- build and install serial version first
2016-05-09 - Dominik Mierzejewski <rpm@greysector.net> - 3.0-3
- filter out all private Requires: and Provides: (#1332985)
2016-04-21 - Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0-2
- Build against libxc 3.0.0.
2016-04-10 - Dominik Mierzejewski <rpm@greysector.net> - 3.0-1
- update to 3.0 release (#1217862)
- specify target manually instead of using get_arch_code, it's been removed upstream
- move shared libraries to private directory and don't invent ABI version
- separate regtest results tarball is no longer necessary
- bring back support for building with libxc-2.1.2
- fix paths for MPI-enabled libraries
- revamp regtest script calling
- disable regtests for now, they are hanging in tests/QS/regtest-ri-rpa (#1326661)
- clean-up spec file (drop unnecessary stuff)
- use license macro
2016-02-03 - Fedora Release Engineering <releng@fedoraproject.org> - 2.7.0-0.4.20150911svn15878
- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild
2015-09-29 - Peter Robinson <pbrobinson@fedoraproject.org> 2.7.0-0.3.20150911svn15878
- Rebuild (MPI)
2015-09-11 - Dominik Mierzejewski <rpm@greysector.net> - 2.7.0-0.2.20150911svn15878
- update to SVN trunk HEAD (r15878)
- drop obsolete patch
- fix ppc64 platform detection
- don't run regtests on armv7hl for now (too slow)
2015-09-08 - Dominik Mierzejewski <rpm@greysector.net> - 2.7.0-0.1.20150908svn15859
- update to SVN trunk HEAD (r15859)
- drop obsolete patch
- build shared libraries and include cp2k_shell (#1132973)
- include data files (#1220730)
- fix compilation of MPI code on 32-bit platforms
2015-08-24 - Dominik Mierzejewski <rpm@greysector.net> - 2.6.1-1
- update to 2.6.1
- drop obsolete patch
- use psmp build for regtesting
- make our regtesting config more similar to upstream
2015-08-16 - Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 2.6.0-6
- Rebuild for MPI provides

See Also

Package Description
cp2k-common-3.0-4.fc25.x86_64.rpm Molecular simulations software - common files
cp2k-mpich-3.0-4.fc25.x86_64.rpm Molecular simulations software - mpich version
cp2k-openmpi-3.0-4.fc25.x86_64.rpm Molecular simulations software - openmpi version
cpanspec-1.78-25.fc25.noarch.rpm RPM spec file generation utility
cpdup-1.17-10.fc24.x86_64.rpm Filesystem mirroring utility
cpio-2.12-3.fc24.x86_64.rpm A GNU archiving program
cpipe-3.0.1-14.fc24.x86_64.rpm Counting pipe
cpl-7.0-3.fc25.i686.rpm ESO library for automated astronomical data-reduction tasks
cpl-7.0-3.fc25.x86_64.rpm ESO library for automated astronomical data-reduction tasks
cpl-devel-7.0-3.fc25.i686.rpm Libraries, includes, etc. used to develop an application with cpl
cpl-devel-7.0-3.fc25.x86_64.rpm Libraries, includes, etc. used to develop an application with cpl
cpmtools-2.20-2.fc24.x86_64.rpm Programs for accessing CP/M disks
cpp-6.2.1-2.fc25.x86_64.rpm The C Preprocessor
cppad-devel-20160000.0-2.fc24.noarch.rpm The cppad C++ include files for Algorithmic Differentiation (AD)
cppad-doc-20160000.0-2.fc24.noarch.rpm Documentation for cppad-devel
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