cp2k-3.0-4.fc25.x86_64.rpm


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Description

cp2k - Ab Initio Molecular Dynamics

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

Provides

  • cp2k = 3.0-4.fc25
  • cp2k(x86-64) = 3.0-4.fc25

    Download

    Source package: cp2k-3.0-4.fc25.src.rpm

    Install Howto

    Install the cp2k rpm package:

    # dnf install cp2k

    Files

    • /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

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