[gpaw-users] gpaw test/info doesn't run, gpaw-python does

[Ask Hjorth Larsen]

The reason is (always) that gpaw.so is botched while gpaw-python is not.

Likely you had cc=mpicc or something similar affecting the serial (.so)
compilation.

El 8 feb. 2017 4:02 p. m., "Toma Susi via gpaw-users" <
gpaw-users at listserv.fysik.dtu.dk> escribió:

> Hi,
>
> This happens:
>
> [susit7 at l23 install]$ gpaw-python `which gpaw-test`
> /usr/bin/which: no gpaw-test in (/home/lv70306/susit7/ase/
> tools:/home/lv70306/susit7/.local/bin:/usr/lib64/qt-3.3/
> bin:/opt/sw/pgi/linux86-64/13.7/bin:/opt/open64/bin:/opt/sw/
> ncarg/6.0.0/bin:/opt/intel/impi/4.1.1.036/intel64/bin:/
> opt/intel/vtune_amplifier_xe_2011/bin64:/opt/intel/
> composer_xe_2015.0.090/bin/intel64:/opt/intel/composer_
> xe_2015.0.090/mpirt/bin/intel64:/opt/intel/composer_
> xe_2015.0.090/debugger/gdb/intel64_mic/bin:/opt/ge/bin/
> lx24-amd64:/usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/
> usr/sbin:/sbin:/opt/sw/blcr/0.8.3/bin:/opt/ibutils/bin:/opt/
> vsc:/home/lv70306/susit7/bin)
> Python 2.6.6 (r266:84292, Jul 22 2015, 16:47:47)
> [GCC 4.4.7 20120313 (Red Hat 4.4.7-16)] on linux2
> Type "help", "copyright", "credits" or "license" for more information.
>
>
> I actually managed to overcome this issue just a minute ago by recompiling
> libxc and forcing a reinstall of gpaw. I'm not sure I did anything
> differently, but here we go. Now have to just figure out why my tests are
> failing...
>
> -Toma
>
>
> On 8 Feb 2017, at 15:58, Tristan Maxson <tgmaxson at gmail.com> wrote:
>
> For the sake of clarifying the problem, what happens if you run
> gpaw-python `which gpaw-test`.
>
> Thank you,
> Tristan Maxson
>
> On Wed, Feb 8, 2017 at 9:31 AM, Toma Susi via gpaw-users <
> gpaw-users at listserv.fysik.dtu.dk> wrote:
>
>> Hi,
>>
>> I tried to compile the latest versions of gpaw and ase on the Vienna
>> cluster, and although everything seems to go fine, I cannot run any of the
>> "gpaw test" or "gpaw info" etc binaries:
>>
>> [susit7 at l21 gpaw-1.2.0]$ gpaw test
>> Traceback (most recent call last):
>>   File "/home/lv70306/susit7/.local/bin/gpaw", line 2, in <module>
>>     from gpaw.cli.main import main
>>   File "/home/lv70306/susit7/.local/lib/python2.6/site-packages/gpaw/__init__.py",
>> line 239, in <module>
>>     from gpaw.calculator import GPAW
>>   File "/home/lv70306/susit7/.local/lib/python2.6/site-packages/gpaw/calculator.py",
>> line 11, in <module>
>>     import gpaw.mpi as mpi
>>   File "/home/lv70306/susit7/.local/lib/python2.6/site-packages/gpaw/mpi/__init__.py",
>> line 16, in <module>
>>     from gpaw.utilities import is_contiguous
>>   File "/home/lv70306/susit7/.local/lib/python2.6/site-packages/gpaw/utilities/__init__.py",
>> line 13, in <module>
>>     import _gpaw
>> ImportError: /home/lv70306/susit7/.local/lib/python2.6/site-packages/_gpaw.so:
>> undefined symbol: xc_functional_get_number
>>
>>
>> However, if I go into interactive python via gpaw-python, I can run all
>> of those imports without any issue:
>>
>> [susit7 at l21 gpaw-1.2.0]$ gpaw-python
>> Python 2.6.6 (r266:84292, Jul 22 2015, 16:47:47)
>> [GCC 4.4.7 20120313 (Red Hat 4.4.7-16)] on linux2
>> Type "help", "copyright", "credits" or "license" for more information.
>> >>> from gpaw.cli.main import main
>> >>> from gpaw.calculator import GPAW
>> >>> import gpaw.mpi as mpi
>> >>> from gpaw.utilities import is_contiguous
>> >>> import _gpaw
>>
>>
>> Any idea what is going on?
>>
>> ------------------------------
>> Dr. Toma Susi
>> Principal investigator
>> FWF Project HeQuCoG
>> University of Vienna, Austria
>> http://mostlyphysics.net
>>
>>
>> _______________________________________________
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>> gpaw-users at listserv.fysik.dtu.dk
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>>
>
>
>
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