[ase-users] 2 errors from ASE test

[John Hemmerling]

I have just installed using pip and got the following errors.  Any help is
greatly appreciated.

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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