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

[Jens Jørgen Mortensen]

On 11/21/2016 09:24 PM, Aleksei wrote:
> I have just tried the latest master.  Tpss does not work.

I'm out of ideas.  Well, you could try to compile with -O2 instead of 
-O3 and/or with -fsanitize=address and see what happens.

Jens Jørgen

>
> 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
>>>
>>>
>>
>