[ase-users] There is one error while running the command ase test

[Anant Ojha]

Thanks so much for the evaluation

On Jan 17, 2018 6:50 PM, "Ask Hjorth Larsen" <asklarsen at gmail.com> wrote:

> Hi,
>
> 2018-01-17 12:39 GMT+01:00 Anant Ojha via ase-users
> <ase-users at listserv.fysik.dtu.dk>:
> > Dear authority,
> >
> >
> > I have just installed ASE and there is one error while running the
> command
> > ase test. Please help me. I have sent you the entire command and the
> error.
> >
> >
> > anandojha002 at anand:~$ ase test
> > platform        Linux-4.4.0-104-generic-x86_64-with-Ubuntu-16.04-xenial
> > python-2.7.12   /usr/bin/python
> > ase-3.15.0      /home/anandojha002/ase/ase/
> > numpy-1.14.0    /home/anandojha002/.local/lib/
> python2.7/site-packages/numpy/
> > scipy-1.0.0     /home/anandojha002/.local/lib/
> python2.7/site-packages/scipy/
> > test-dir        /tmp/ase-test-QzS1J1
> >
> > ...........................s.....E.................ss.......
> .....s......s..............s..................s.sss.....s...
> ..ssssssssss......s....ssssss..ss..s/home/anandojha002/ase/
> 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)
> > /home/anandojha002/ase/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)
> > /home/anandojha002/ase/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`.
>
> Thanks for reporting this.  The FutureWarning can be ignored, but
> should be fixed in master just now.
>
> >   lstsq_fit = np.linalg.lstsq(atoms.cell, new_cell)
> > ......ss............s............sssss..s.ssss.ssssssssssssssss
> > ======================================================================
> > ERROR: doctests.py
> > ----------------------------------------------------------------------
> > Traceback (most recent call last):
> >   File "/home/anandojha002/ase/ase/test/__init__.py", line 50, in
> testfile
> >     exec(compile(fd.read(), self.filename, 'exec'), {})
> >   File "/home/anandojha002/ase/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
> > /home/anandojha002/ase/ase/spacegroup/spacegroup.py:49 (6 examples)>
>
> Not sure what causes this.  Maybe someone else knows?
>
> Overall the warnings don't seem to indicate real problems.
>
> Best regards
> Ask
>
> >
> > ----------------------------------------------------------------------
> > Ran 219 tests in 99.196s
> >
> > FAILED (errors=1, skipped=60)
> >
> > --
> > WIth regards,
> >
> > A. Anand Ojha,
> > ETH-Zurich.
> >
> > _______________________________________________
> > ase-users mailing list
> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
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