Fedora 24 Update: cp2k-3.0-1.fc24

updates at fedoraproject.org updates at fedoraproject.org
Sat May 7 13:36:14 UTC 2016

Fedora Update Notification
2016-05-07 11:36:53.856856

Name        : cp2k
Product     : Fedora 24
Version     : 3.0
Release     : 1.fc24
URL         : http://cp2k.org/
Summary     : Ab Initio Molecular Dynamics
Description :

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.

Update Information:

Selected changes since 2.6:  * Improvement of the Path integral code and use of
PIGLET thermostat * Gradients for MP2 in the unrestricted case * Current output
for EMD * constant E/D simulations * RMA based DBCSR * G0W0 and eigenvalue self-
consistent GW * Basic k-point functionality for GGA DFT * Faster TRS4 for semi-
empirical runs. * Interface to ELPA2015 ELPA * Filtered Basis method * Coupling
with the quantum transport code OMEN * Implicit Poisson solver, with dielectric,
and different boundary conditions * Rho mixing for LS SCF enabled * Speedup for
LRIGPW method * Support for the ASE Python toolkit. * Polarized atomic orbitals
* REPEAT variant of the RESP atomic charge fitting method * Streamlined error
handling * Various bug fixes

  [ 1 ] Bug #1220730 - Please package CP2K data directory
  [ 2 ] Bug #1132973 - please package cp2k_shell
  [ 3 ] Bug #1217862 - cp2k-3.0 is available
  [ 4 ] Bug #1307447 - elpa: FTBFS in rawhide

This update can be installed with the "yum" update program. Use
su -c 'yum update cp2k' at the command line.
For more information, refer to "Managing Software with yum",
available at https://docs.fedoraproject.org/yum/.

All packages are signed with the Fedora Project GPG key.  More details on the
GPG keys used by the Fedora Project can be found at

More information about the package-announce mailing list