Cant set up CP2K for the life of me

[Steven Yannucci]

Hello all! I am new to cp2k ("new" I guess isn't the correct word if I haven't started yet)... I am trying to build CP2K on my home PC running a linux distribution (Ubuntu now, but can easily change if necessary). I am by no means a coding person, so when it comes to figuring out what / how / where to download things, I am very baffled, which has made getting CP2K started very difficult. Mostly having issues with MKL and SCALAPACK downloads not being found when the cmake command is given. Even after telling it the correct location of these libraries (or so I thought). I have actually completely wiped my linux distro and started from scratch 6ish times now, to no avail. Even using chatgpt to help is seemingly impossible. Could anyone please help in any way shape or form. Assume I can use any linux distro and I am starting completely from scratch with not a single thing installed aside from the OS.

I thank you in advance so much for any help!

Cheers,

Steven

[Krack Matthias]

Hi

 

You could give a try to the CP2K containers to minimize the installation efforts.

 

HTH

 

Matthias

 

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[Johann Pototschnig]

How do you install?

What is the output when you run the toolchain script? (https://github.com/cp2k/cp2k/blob/master/INSTALL.md)