using precompiled version for ase / cp2k_shell ?
Gergely Juhasz
juhas... at m.titech.ac.jp
Tue Jul 10 09:52:47 UTC 2018
Hi,
I would like to set up cp2k as a calculator for my ase (Atomic Simulation
Environment) installation on a CentOS machine.
Since I have not much experience with cp2k program, I thought I simply
could use the single node optimized binaries that are available at
sourceforge .
However, the documentation of ase says it communicates with cp2k through a
cp2k shell. Can I configure the binaries to be used as this shell?
Or compiling everything from source code is the recommended way to install
cp2k as calculator?
Thank you for your comments
Best regards,
Gergely Juhasz
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