[ase-users] ase test error message

[Jens Jørgen Mortensen]

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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