[CP2K:6734] Re: CP2K/ASE tests

Ole Schütt o... at schuett.name
Wed Jul 1 18:09:34 CEST 2015


> Indeed, replacing cp2k.popt with cp2k_shell.popt solved the problem. Many 
thanks!

I'm glad to read that.
I just committed a patch to the ASE svn repository. Now it should also work 
with Python 3.

Since you are apparently one of the first users of this new ASE-CP2K 
interface, I'm very curious about your experiences.
So, please let me know if you encounter any more problems.

-Ole

Am Mittwoch, 1. Juli 2015 14:27:23 UTC+2 schrieb S Ling:
>
> Hi Ole,
>
> Indeed, replacing cp2k.popt with cp2k_shell.popt solved the problem. Many 
> thanks!
>
> SL
>
> On 1 July 2015 at 12:02, Ole Schütt <o.... at schuett.name <javascript:>> 
> wrote:
>
>> Hi SLing,
>>
>> it looks like you set 
>>
>>   ASE_CP2K_COMMAND=aprun -n 24 -N 24 cp2k.popt
>>
>> while you should set it to the cp2k_shell instead:
>>
>>   ASE_CP2K_COMMAND=aprun -n 24 -N 24 cp2k_shell.popt
>>
>> I realize that this is not obvious. I'll see if I can print a more 
>> meaning full error message for this in the future.
>>
>> -Ole
>>
>> Am Mittwoch, 1. Juli 2015 12:01:22 UTC+2 schrieb S Ling:
>>>
>>> Hi Ole,
>>>
>>> Please see below error message if I ran the script with debugging.
>>>
>>> SL
>>>
>>> ===============
>>> aaa at mom3:/work/aaa/ase/ase/test/cp2k> python cp2k_H2_PBE.py
>>> aprun -n 24 -N 24 cp2k.popt
>>> Received: 
>>> 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(debug=True, xc='PBE', label='test_H2_PBE')
>>>   File "/work/aaa/ase/ase/calculators/cp2k.py", line 160, in __init__
>>>     assert self._recv() == '* READY'
>>> AssertionError
>>> Sending: EXIT
>>>
>>>
>>> On 1 July 2015 at 10:32, Ole Schütt <o.... at schuett.name> wrote:
>>>
>>>> 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> 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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