[ase-users] 2 errors from ASE test

[Ask Hjorth Larsen]

Hi,

2018-02-13 15:37 GMT+01:00 Jens Jørgen Mortensen via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Den 12-02-2018 kl. 16:35 skrev John Hemmerling via ase-users:
>
> I have just installed using pip and got the following errors.  Any help is
> greatly appreciated.
>
>
> Thanks for the feedback.  You can ignore the warnings and errors - your
> installation is fine.  It's basically our test-suite that is broken for some
> recent versions of NumPy and this should have been fixed in the development
> version.

Hmm, based on a previous report I somehow thought that it was rcond=-1
that would produce a future warning, so I re-introduced it.  How
confusing.  Anyway it is indeed fixed now!

Best regards
Ask

>
> Jens Jørgen
>
>
> platform
> Linux-2.6.32-696.20.1.el6.x86_64-x86_64-with-centos-6.9-Final
> python-3.6.3    /usr/local/bin/python3.6
> ase-3.15.0      /usr/local/lib/python3.6/site-packages/ase/
> numpy-1.14.0    /usr/local/lib/python3.6/site-packages/numpy/
> scipy-1.0.0     /usr/local/lib/python3.6/site-packages/scipy/
> test-dir        /tmp/ase-test-1eufibvz
>
> ............................s.....E.................ss............s......s..............s..................s.sss.....s.....ssssssssss......s....ssssss..ss.../usr/local/lib/python3.6/site-packages/ase/io/dmol.py:78:
> FutureWarning: `rcond` parameter will change to the default of machine
> precision times ``max(M, N)`` where M and N are the input matrix dimensions.
> To use the future default and silence this warning we advise to pass
> `rcond=None`, to keep using the old, explicitly pass `rcond=-1`.
>   lstsq_fit = np.linalg.lstsq(atoms.cell, new_cell)
> /usr/local/lib/python3.6/site-packages/ase/calculators/dmol.py:528:
> FutureWarning: `rcond` parameter will change to the default of machine
> precision times ``max(M, N)`` where M and N are the input matrix dimensions.
> To use the future default and silence this warning we advise to pass
> `rcond=None`, to keep using the old, explicitly pass `rcond=-1`.
>   lstsq_fit = np.linalg.lstsq(A, B)
> /usr/local/lib/python3.6/site-packages/ase/io/dmol.py:226: FutureWarning:
> `rcond` parameter will change to the default of machine precision times
> ``max(M, N)`` where M and N are the input matrix dimensions.
> To use the future default and silence this warning we advise to pass
> `rcond=None`, to keep using the old, explicitly pass `rcond=-1`.
>   lstsq_fit = np.linalg.lstsq(atoms.cell, new_cell)
> ......ss............s............sssEssss.ssss.ssssssssssssssss
> ======================================================================
> ERROR: doctests.py
> ----------------------------------------------------------------------
> Traceback (most recent call last):
>   File "/usr/local/lib/python3.6/site-packages/ase/test/__init__.py", line
> 50, in testfile
>     exec(compile(fd.read(), self.filename, 'exec'), {})
>   File "/usr/local/lib/python3.6/site-packages/ase/test/doctests.py", line
> 26, in <module>
>     print(mod, doctest.testmod(mod, raise_on_error=True))
>   File "/usr/local/lib/python3.6/doctest.py", line 1951, in testmod
>     runner.run(test)
>   File "/usr/local/lib/python3.6/doctest.py", line 1839, in run
>     r = DocTestRunner.run(self, test, compileflags, out, False)
>   File "/usr/local/lib/python3.6/doctest.py", line 1476, in run
>     return self.__run(test, compileflags, out)
>   File "/usr/local/lib/python3.6/doctest.py", line 1377, in __run
>     self.report_failure(out, test, example, got)
>   File "/usr/local/lib/python3.6/doctest.py", line 1848, in report_failure
>     raise DocTestFailure(test, example, got)
> doctest.DocTestFailure: <DocTest ase.spacegroup.spacegroup.Spacegroup from
> /usr/local/lib/python3.6/site-packages/ase/spacegroup/spacegroup.py:49 (6
> examples)>
>
> ======================================================================
> ERROR: gpaw/no_spin_and_spin.py
> ----------------------------------------------------------------------
> Traceback (most recent call last):
>   File "/usr/local/lib/python3.6/site-packages/ase/test/__init__.py", line
> 50, in testfile
>     exec(compile(fd.read(), self.filename, 'exec'), {})
>   File
> "/usr/local/lib/python3.6/site-packages/ase/test/gpaw/no_spin_and_spin.py",
> line 3, in <module>
>     from gpaw import GPAW
>   File "/home/mmorabito/usr/lib64/python/gpaw/__init__.py", line 239, in
> <module>
>     from gpaw.aseinterface import GPAW
>   File "/home/mmorabito/usr/lib64/python/gpaw/aseinterface.py", line 11, in
> <module>
>     from gpaw.xc import XC
>   File "/home/mmorabito/usr/lib64/python/gpaw/xc/__init__.py", line 1, in
> <module>
>     from gpaw.xc.libxc import LibXC
>   File "/home/mmorabito/usr/lib64/python/gpaw/xc/libxc.py", line 1, in
> <module>
>     import _gpaw
> ImportError: dynamic module does not define module export function
> (PyInit__gpaw)
>
> ----------------------------------------------------------------------
> Ran 220 tests in 194.412s
>
> FAILED (errors=2, skipped=60)
>
>
> --
> John Hemmerling
> Ph.D. Candidate - Linic Lab
> NDSEG Fellow
> Department of Chemical Engineering
> University of Michigan, Ann Arbor
>
>
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