[CP2K:6726] Re: CP2K/ASE tests

S Ling lingsa... at gmail.com
Wed Jul 1 11:17:12 CEST 2015


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 Sch├╝tt <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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