CP2K/ASE tests

Ole Schütt o... at schuett.name
Wed Jul 1 07:20:14 CEST 2015


Hi SLing,

it seems like you are using Python 3 and have run into a common 
incompatibility issue. I'll look into it.
Thanks for reporting this.

-Ole


Am Mittwoch, 1. Juli 2015 00:29:30 UTC+2 schrieb S Ling:
>
> Hi
>
> I was trying several of the CP2K/ASE tests listed on the following website,
>
> http://www.cp2k.org/tools:ase
>
> and I got the following error message. I am not very familiar with ASE. 
> Can you tell me what does the error message mean? Two relevant environment 
> variables ASE_CP2K_COMMAND and CP2K_DATA_DIR have been set, and I don't 
> think the error is related to that.
>
> Many thanks!
>
> SL
>
> [aaa at www cp2k]$ python cp2k_O2.py 
> Traceback (most recent call last):
>   File "cp2k_O2.py", line 35, in <module>
>     main()
>   File "cp2k_O2.py", line 25, in main
>     basis_set="SZV-MOLOPT-SR-GTH")
>   File 
> "/home/aaa/.local/lib/python3.3/site-packages/ase/calculators/cp2k.py", 
> line 160, in __init__
>     assert self._recv() == '* READY'
> AssertionError
> Exception TypeError: "'str' does not support the buffer interface" in 
> <bound method CP2K.__del__ of <ase.calculators.cp2k.CP2K object at 
> 0x2ae385f1b250>> ignored
>
>
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