Compiling CP2K2024.2 with SIRIUS 7.6.0

[Hossein Mirhosseini]

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

[Krack Matthias]

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

 

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[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