CP2K/ASE tests

S Ling lingsa... at gmail.com
Wed Jul 1 00:29:30 CEST 2015


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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