%%bash
# Execute this cell on Ubuntu onlyif grep -e "ID=ubuntu" /etc/os-release ; then \ echo 'Continue on Ubuntu' ; \else \ echo 'Does not look like an Ubuntu box, exiting' ; \ exit ; \fi
apt updateapt-get install cp2kpip install ase
export ASE_CP2K_COMMAND="mpirun -np 2 cp2k_shell.popt"
from ase.calculators.cp2k import CP2Kfrom ase.build import moleculecalc = CP2K()atoms = molecule('H2O', calculator=calc)atoms.center(vacuum=2.0)print(atoms.get_potential_energy())
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/4703be55-575a-4cc2-92b4-f4fea103ed0a%40googlegroups.com.
You can compile cp2k on your local machine (https://www.cp2k.org/howto:compile_with_cuda). Then you need to find a way to upload the executable and libraries to the colab VM. There is no one-click-solution for that, I'm afraid.Fabian
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/dc9edfec-a098-4718-8d01-0d128e577103%40googlegroups.com.
If it's compiled correctly for the target hardware, it should work. But you just have to try it...
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d681dd51-e132-41ba-be83-7feb1bfc9bda%40googlegroups.com.
I would not recommend compiling on Windows if you target an Ubuntu VM on google colab. I doubt that this will work.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/51c0fa96-23b7-46e7-9e54-121fea6cda5c%40googlegroups.com.