[CP2K:6726] Re: CP2K/ASE tests

[Ole Schütt]

Hi SLing,

that appears to be a slightly different error message now. Could you run 
the script again with debugging:

   calc = CP2K(debug=True, ...)

... and send me the output? It should show the communication between ASE 
and the cp2k_shell.

-Ole

Am Mittwoch, 1. Juli 2015 11:17:14 UTC+2 schrieb S Ling:
>
> Hi Ole,
>
> I have just tried to install ASE using Python 2.7.6, and I still got a 
> similar error message.
>
> SL
>
> ===============
> aaa at mom3:/work/aaa/ase/ase/test/cp2k> python cp2k_H2_PBE.py
> Traceback (most recent call last):
>   File "cp2k_H2_PBE.py", line 33, in <module>
>     main()
>   File "cp2k_H2_PBE.py", line 23, in main
>     calc = CP2K(xc='PBE', label='test_H2_PBE')
>   File "/work/aaa/ase/ase/calculators/cp2k.py", line 160, in __init__
>     assert self._recv() == '* READY'
> AssertionError
>
>
>
> On 1 July 2015 at 06:20, Ole Schütt <o.... at schuett.name <javascript:>> 
> wrote:
>
>> 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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>
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