[CP2K-user] [CP2K:20654] Compiling CP2K2024.2 with SIRIUS 7.6.0

[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

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Hossein Mirhosseini <mirhoseini at gmail.com>
Date: Sunday, 1 September 2024 at 13:46
To: cp2k <cp2k 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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