[CP2K-user] [CP2K:20661] Compiling CP2K2024.2 with SIRIUS 7.6.0

[Johann Pototschnig]

Hi Hossein,

I haven't tested with cuda yet, but 
https://github.com/jpoto/cp2k/blob/jvp_update_sirius/tools/toolchain/scripts/stage8/install_sirius.sh 
should work 

On Tuesday, September 3, 2024 at 3:09:07 PM UTC+2 Krack Matthias wrote:

> Hi Hossein
>
>  
>
> The pull request for SIRIUS 7.6.0 in CP2K is still work in progress, see 
> https://github.com/cp2k/cp2k/pull/3651
>
> It seems that PR shows similar problems.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Hossein Mirhosseini <mirho... at gmail.com>
> *Date: *Sunday, 1 September 2024 at 13:46
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:20647] Compiling CP2K2024.2 with SIRIUS 7.6.0
>
> Hi,
>
> I am trying to compline CP2K2024.2 with the latest version of SIRIUS 
> (7.6.0). To do so, I modified 
> cp2k/tools/toolchain/scripts/stage8/install_sirius.sh
>
> and added the following lines:
>
> sirius_ver="7.6.0"
>
> sirius_sha256="e424206fecb35bb2082b5c87f0865a9536040e984b88b041e6f7d531f8a65b20"
>
>  
>
> SIRIUS 7.6.0 is installed with no issue (the log file is attached). 
> However, when I run make command for "psmp" version, it stopped with some 
> errors ( undefined reference to ...) regarding SIRIUS (the log file is 
> attached).
>
>  
>
> I am wondering if it is possible to compile CP2K with a SIRIUS version 
> other than the "default" version. If so, what I am doing is correct or 
> should I modify some other files as well?
>
>  
>
> Thanks for your support!
>
> Hossein
>
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