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

[Toma Susi]

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 <mailto: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 <http://mostlyphysics.net/>
> 
> 
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