[CP2K:10498] using precompiled version for ase / cp2k_shell ?

[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

-----Original Message-----
From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of Ole Schütt
Sent: 10 July 2018 13:42
To: cp... at googlegroups.com
Cc: Gergely Juhasz
Subject: Re: [CP2K:10498] using precompiled version for ase / cp2k_shell ?

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

On 2018-07-10 11:52, Gergely Juhasz wrote:
> 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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