[CP2K-user] [CP2K:13385] Re: Getting cp2k to work with ASE

Maxime Van den Bossche maxime.cp.... at gmail.com
Tue May 26 09:16:29 UTC 2020

@Hasan: you need to replace "/path/to/cp2k_shell.popt" with the actual path
to the cp2k_shell.popt executable on your (remote) machine. That path 
on how CP2K was installed. If you compiled CP2K yourself, just look in the 
directory of your main CP2K folder, as described here: 
If you didn't compile CP2K yourself, ask your system administrator.

@Yuvam: ASE just provides a Python framework/interface; if you want GPU
acceleration in CP2K you first need to compile with CUDA support:
For GPU/CUDA-specific questions, however, better start a separate thread.
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