[ase-users] ase test error message

[Jens Jørgen Mortensen]

On 02/01/2018 09:16 AM, Hoje Chun wrote:
> Thanks for the kind and fast reply!

No problem!

>
> Sincerely,
>
> Hoje Chun
>
> 2018. 2. 1. 오후 5:15, Jens Jørgen Mortensen <jjmo at dtu.dk> 작성:
>
>>> On 02/01/2018 07:37 AM, Hoje Chun via ase-users wrote:
>>> *This ASE developer,*
>>>
>>> *I recently downloaded ASE in my linux, and ran the test as described in the webpage.*
>>>
>>> *But, I have gotten following error message.*
>>>
>>> platform Linux-4.13.0-32-generic-x86_64-with-Ubuntu-16.04-xenial
>>> python-2.7.12   /usr/bin/python
>>> ase-3.15.0      /usr/local/lib/python2.7/dist-packages/ase/
>>> numpy-1.14.0    /usr/local/lib/python2.7/dist-packages/numpy/
>>> scipy-1.0.0     /usr/local/lib/python2.7/dist-packages/scipy/
>>> test-dir        /tmp/ase-test-_ObMrI
>>> ............................s.....E.................ss............s......s..............s..................s.sss.....s.....ssssssssss......s....ssssss..ss..s/usr/local/lib/python2.7/dist-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/python2.7/dist-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/python2.7/dist-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............ssssssss.ssss.ssssssssssssssss
>>> ======================================================================
>>> ERROR: doctests.py
>>> ----------------------------------------------------------------------
>>> Traceback (most recent call last):
>>>    File "/usr/local/lib/python2.7/dist-packages/ase/test/__init__.py", line 50, in testfile
>>>      exec(compile(fd.read(), self.filename, 'exec'), {})
>>>    File "/usr/local/lib/python2.7/dist-packages/ase/test/doctests.py", line 26, in <module>
>>>      print(mod, doctest.testmod(mod, raise_on_error=True))
>>>    File "/usr/lib/python2.7/doctest.py", line 1911, in testmod
>>>      runner.run(test)
>>>    File "/usr/lib/python2.7/doctest.py", line 1799, in run
>>>      r = DocTestRunner.run(self, test, compileflags, out, False)
>>>    File "/usr/lib/python2.7/doctest.py", line 1454, in run
>>>      return self.__run(test, compileflags, out)
>>>    File "/usr/lib/python2.7/doctest.py", line 1363, in __run
>>>      self.report_failure(out, test, example, got)
>>>    File "/usr/lib/python2.7/doctest.py", line 1808, in report_failure
>>>      raise DocTestFailure(test, example, got)
>>> DocTestFailure: <DocTest ase.spacegroup.spacegroup.Spacegroup from /usr/local/lib/python2.7/dist-packages/ase/spacegroup/spacegroup.py:49 (6 examples)>
>>> ----------------------------------------------------------------------
>>> Ran 220 tests in 104.175s
>>> FAILED (errors=1, skipped=62)
>> Thanks for the feedback.  I think you can get rid of the error by using NumPy-1.13 instead of 1.14 or upgrade to latest development version of ASE.  You can also just ignore the error - your current installation should be fine.
>>
>> Jens Jørgen
>>
>>>
>>> *Any HELP?*
>>> *
>>> *
>>> *Sincerely,*
>>> *
>>> *
>>> *Hoje Chun*
>>>
>>>
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