[gpaw-users] Fwd: Error in the test suite.

[Aleksei]

I have just tried the latest master.  Tpss does not work.

Aleksei


21.11.2016 13:47, Jens Jørgen Mortensen пишет:
> On 11/19/2016 02:44 PM, Aleksei via gpaw-users wrote:
>>
>> Yes, beef.py and revTPSS now is OK, but not TPSS:
>>
>
> Thanks for testing.  I can't reproduce this here, but I did find some 
> code in GPAW's tpss.c that is similar to the code that was fixed in 
> revtpss.py.  Could I ask you to try the latest master that has a fixed 
> tpss.c?
>
>     https://gitlab.com/gpaw/gpaw/commit/1aed329f5
>
> Jens Jørgen
>
>>
>> (0, 'BLYP')
>> (1, 'WC')
>> (2, 'HCTH407')
>> (3, 'PBE')
>> (4, 'PW91')
>> (5, 'mBEEF')
>> (6, 'LDA')
>> (7, 'RPBE')
>> (8, 'PBEsol')
>> (9, 'revPBE')
>> (10, 'AM05')
>> (11, 'PBE')
>> (12, 'RPBE')
>> (13, 'LDA')
>> (14, 'revTPSS')
>> (15, 'M06-L')
>> (16, 'PW91')
>> (17, 'revPBE')
>> (18, 'TPSS')
>> Traceback (most recent call last):
>>   File "xc.py", line 83, in <module>
>>     equal(error, 0, 6e-9)
>>   File 
>> "/home/aleksei/.local/lib/python2.7/site-packages/gpaw/test/__init__.py", 
>> line 28, in equal
>>     raise AssertionError(msg)
>> AssertionError: inf != 0 (error: |inf| > 6e-09)
>>
>>
>> Aleksei
>>
>>
>