<div dir="ltr">Thank you<div>Gergely<br><br>On Tuesday, July 10, 2018 at 8:42:29 PM UTC+9, Ole Schütt wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi Gergely,
<br>
<br>you will need a cp2k_shell binary. AFAIK, the Fedora/CentOS package does 
<br>not include it. So yes, you will have tom compile it from scratch. If it 
<br>is of any help, the Debian/Ubuntu package does have the cp2k_shell 
<br>included.
<br>
<br>-Ole
<br>
<br>On 2018-07-10 11:52, Gergely Juhasz wrote:
<br>> Hi,
<br>> I would like to set up cp2k as a calculator for my ase (Atomic
<br>> Simulation Environment) installation on a CentOS machine.
<br>> Since I have not much experience with cp2k program, I thought I simply
<br>> could use the single node optimized binaries that are available at
<br>> sourceforge .
<br>> However, the documentation of ase says it communicates with cp2k
<br>> through a cp2k shell. Can I configure the binaries to be used as this
<br>> shell?  Or compiling everything from source code is the recommended
<br>> way to install cp2k as calculator?
<br>> Thank you for your comments
<br>> Best regards,
<br>> Gergely Juhasz
<br>> 
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<br></blockquote></div></div>