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

[Gergely Juhasz]

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

On Tuesday, July 10, 2018 at 9:00:50 PM UTC+9, Matthias Krack wrote:
>
> 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 <javascript:> [mailto:cp... at googlegroups.com 
> <javascript:>] On Behalf Of Ole Schütt 
> Sent: 10 July 2018 13:42 
> To: cp... at googlegroups.com <javascript:> 
> 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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