using precompiled version for ase / cp2k_shell ?

[Gergely Juhasz]

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

[Ole Schütt]

Hi Gergely,

you will need a cp2k_shell binary. AFAIK, the Fedora/CentOS package does
not include it. So yes, you will have tom compile it from scratch. If it
is of any help, the Debian/Ubuntu package does have the cp2k_shell
included.

-Ole

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[Krack Matthias (PSI)]

Hi Gergely

I have just uploaded the statically linked cp2k_shell.sopt executable from the corresponding CP2K 6.1 release build:

https://sourceforge.net/projects/cp2k/files/precompiled/cp2k_shell-6.1-Linux-x86_64.sopt

Well, no guarantee that this will work.

Matthias

[Gergely Juhasz]

Hi Matthias,

Thank you, very nice of you. I try to use this one.

Gergely 

[Gergely Juhasz]

Thank you

Gergely