[CP2K-user] Getting cp2k to work with ASE

[Hasan Al-Mahayni]

Hi all,

I am just starting to use ASE, and I was wondering if anyone had already 
made CP2K work with ASE because I could not. These are the steps i took 
(after installing ASE): 

I included this on top of my ASE code:
    from ase.calculators.cp2k import CP2K

Then I did the following command  :

    export ASE_CP2K_COMMAND="ssh your-compute-host.com *\"*mpirun -np 2 /path/to/cp2k_shell.popt*\""*


When I run a simple calculation on H2O with ASE, i get this error:


AssertionError
/home/hasan99/.local/lib/python3.7/site-packages/ase/calculators/cp2k.py:486: RuntimeWarning: CP2K-shell not ready, sending SIGTERM.
  warn("CP2K-shell not ready, sending SIGTERM.", RuntimeWarning)





Any thoughts? 


Thank you,


Hasan.



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