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

[Maxime Van den Bossche]

@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 
depends
on how CP2K was installed. If you compiled CP2K yourself, just look in the 
"exe"
directory of your main CP2K folder, as described here: 
https://www.cp2k.org/howto:compile
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:
https://www.cp2k.org/howto:compile_with_cuda
For GPU/CUDA-specific questions, however, better start a separate thread.
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