[gpaw-users] Several tests fail on gpaw 0.11 installed using pip on Mac OSX El capitan (Rasmus Karlsson)
Rasmus Karlsson
rasmusk at kth.se
Wed Jun 29 18:48:17 CEST 2016
Hi Toma!
Thanks for your reply!
I do see what you mean about slight errors not being a big thing, but on
the other hand, shouldn't that be cause for reducing the tolerances
required in the tests? Everything related to getting a fully functioning
GPAW installation becomes more tedious when you have to know which tests
should actually work and which failures you can disregard : - ).
I can't say that I've seen those locale errors.
Regarding the superpack, I think it would be preferable if GPAW installs
properly using either pip alone or using pip and packages easily
installed just using Homebrew. I definitely see why it would be nice to
just have a single package that you need to download and install, but
I'm worried that we'll be in trouble once the
maintainer of the superpack decides he can't be bothered to take care of
it anymore. : )
Best regards,
Rasmus
Toma Susi via gpaw-users writes:
> Hi Rasmus,
>
> and thanks for testing this out! I'm ashamed to admit I didn't check the
> tests since I figured my system on this separate user account isn't
> representative of a clean install anyways.
>
> Assertion errors with small excesses over the tolerances are usually not
> a serious issue, but I can confirm that I reproduce the exact same
> errors.
>
> In addition, I get several failed tests with a locale error:
>
> Traceback (most recent call last):
> File "/usr/local/lib/python2.7/site-packages/gpaw/test/__init__.py",
> line 584, in run_one
> exec(compile(open(filename).read(), filename, 'exec'), loc)
> File "/usr/local/lib/python2.7/site-packages/gpaw/test/ut_tddft.py",
> line 7, in <module>
> import matplotlib as mpl
> File "/usr/local/lib/python2.7/site-packages/matplotlib/__init__.py",
> line 1131, in <module>
> rcParams = rc_params()
> File "/usr/local/lib/python2.7/site-packages/matplotlib/__init__.py",
> line 975, in rc_params
> return rc_params_from_file(fname, fail_on_error)
> File "/usr/local/lib/python2.7/site-packages/matplotlib/__init__.py",
> line 1100, in rc_params_from_file
> config_from_file = _rc_params_in_file(fname, fail_on_error)
> File "/usr/local/lib/python2.7/site-packages/matplotlib/__init__.py",
> line 1018, in _rc_params_in_file
> with _open_file_or_url(fname) as fd:
> File
> "/usr/local/Cellar/python/2.7.11/Frameworks/Python.framework/Versions/2.7/lib/python2.7/contextlib.py",
> line 17, in __enter__
> return self.gen.next()
> File "/usr/local/lib/python2.7/site-packages/matplotlib/__init__.py",
> line 1000, in _open_file_or_url
> encoding = locale.getdefaultlocale()[1]
> File
> "/usr/local/Cellar/python/2.7.11/Frameworks/Python.framework/Versions/2.7/lib/python2.7/locale.py",
> line 543, in getdefaultlocale
> return _parse_localename(localename)
> File
> "/usr/local/Cellar/python/2.7.11/Frameworks/Python.framework/Versions/2.7/lib/python2.7/locale.py",
> line 475, in _parse_localename
> raise ValueError, 'unknown locale: %s' % localename
> ValueError: unknown locale: UTF-8
>
> Is there an easy fix for this?
>
> -----------
>
> Best,
> Toma
>
> P.S. I actually had another remaining issue: some tests were failing due
> to "ImportError: No module named _ufuncs" error. This was fixed by
> reinstalling Scipy using the "Superpack" installer created by Chris
> Fonnesbeck (http://stronginference.com/ScipySuperpack/).
>
> This might be good way to streamline the GPAW installation further,
> since the Superpack also installs Numpy and Matplotlib, and even
> Homebrew, Git and Xcode Tools if those are not installed yet.
>
>
>
> Am 29.06.2016 12:00, schrieb gpaw-users-request at listserv.fysik.dtu.dk:
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>> Today's Topics:
>>
>> 1. Several tests fail on gpaw 0.11 installed using pip on Mac
>> OSX El capitan (Rasmus Karlsson)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Tue, 28 Jun 2016 15:29:37 -0700
>> From: Rasmus Karlsson <rasmusk at kth.se>
>> To: gpaw-users at listserv.fysik.dtu.dk
>> Subject: [gpaw-users] Several tests fail on gpaw 0.11 installed using
>> pip on Mac OSX El capitan
>> Message-ID: <m2vb0t54mm.fsf at kth.se>
>> Content-Type: text/plain
>>
>> Hi,
>>
>> On my freshly installed GPAW 0.11, installed using pip install --user
>> gpaw, several tests fail. The tests are run using 'gpaw test'.
>>
>> The following tests fail:
>> rasmusk at rasmus-macbook:/tmp/test2$ gpaw test -j 3
>> python-2.7.11 /usr/local/opt/python/bin/python2.7
>> gpaw-1.1.0
>> /Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/
>> ase-3.11.0 /usr/local/lib/python2.7/site-packages/ase/
>> numpy-1.11.1 /usr/local/lib/python2.7/site-packages/numpy/
>> scipy-0.17.1 /usr/local/lib/python2.7/site-packages/scipy/
>> _gpaw
>> /Users/rasmusk/Library/Python/2.7/lib/python/site-packages/_gpaw.so
>> parallel /Users/rasmusk/Library/Python/2.7/bin/gpaw-python
>> FFTW no
>> scalapack no
>> libvdwxc no
>> PAW-datasets 1: /Users/rasmusk/gpaw-setups/gpaw-setups-0.9.11271
>> 2: /usr/local/share/gpaw-setups
>> 3: /usr/share/gpaw-setups
>> Running tests in
>> /var/folders/23/3tv2l9s565v7pf_vzpczl6c80000gn/T/gpaw-test-bPH2Bb
>> Jobs: 3, Cores: 1, debug-mode: False
>> =============================================================================
>>
>> solvation/vacuum.py 5.470 FAILED!
>> #############################################################################
>> Traceback (most recent call last):
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/__init__.py",
>> line 577, in run_one
>> exec(compile(open(filename).read(), filename, 'exec'), loc)
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/solvation/vacuum.py",
>> line 62, in <module>
>> equal(Etest, Eref, dE)
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/__init__.py",
>> line 28, in equal
>> raise AssertionError(msg)
>> AssertionError: -11.9838020445 != -11.9837925246 (error:
>> |-9.51991932929e-06| > 1e-09)
>> #############################################################################
>>
>> inducedfield_lrtddft.py 7.839 FAILED!
>> #############################################################################
>> Traceback (most recent call last):
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/__init__.py",
>> line 577, in run_one
>> exec(compile(open(filename).read(), filename, 'exec'), loc)
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/inducedfield_lrtddft.py",
>> line 48, in <module>
>> equal(val1, 3175.76308, tol)
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/__init__.py",
>> line 28, in equal
>> raise AssertionError(msg)
>> AssertionError: 3175.76177698 != 3175.76308 (error:
>> |-0.00130302261596| > 0.0001)
>> #############################################################################
>>
>> fdtd/ed_wrapper.py 23.614 FAILED!
>> #############################################################################
>> Traceback (most recent call last):
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/__init__.py",
>> line 577, in run_one
>> exec(compile(open(filename).read(), filename, 'exec'), loc)
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/fdtd/ed_wrapper.py",
>> line 43, in <module>
>>
>> equal(qsfdtd.td_calc.hamiltonian.poisson.get_quantum_dipole_moment(),
>> ref_qm_dipole_moment, tol)
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/__init__.py",
>> line 28, in equal
>> raise AssertionError(msg)
>> AssertionError: [ 2.87661347e-10 1.99335501e-10 -9.35618521e-02]
>> != [-2.63340461e-11, 2.61812794e-12, 0.521368171] (error: |[
>> 3.13995393e-10 1.96717373e-10 -6.14930023e-01]| > 0.0001)
>> #############################################################################
>>
>> fdtd/ed.py 23.509 FAILED!
>> #############################################################################
>> Traceback (most recent call last):
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/__init__.py",
>> line 577, in run_one
>> exec(compile(open(filename).read(), filename, 'exec'), loc)
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/fdtd/ed.py",
>> line 83, in <module>
>> equal(td_calc2.hamiltonian.poisson.get_quantum_dipole_moment(),
>> ref_qm_dipole_moment, tol)
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/__init__.py",
>> line 28, in equal
>> raise AssertionError(msg)
>> AssertionError: [ 1.16182518e-09 -6.61938227e-11 -9.35619379e-02]
>> != [-2.63340461e-11, 2.61812794e-12, 0.521368171] (error: |[
>> 1.18815922e-09 -6.88119506e-11 -6.14930109e-01]| > 0.0001)
>> #############################################################################
>>
>> complex.py 6.133 FAILED!
>> #############################################################################
>> Traceback (most recent call last):
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/__init__.py",
>> line 577, in run_one
>> exec(compile(open(filename).read(), filename, 'exec'), loc)
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/complex.py",
>> line 23, in <module>
>> equal(Eini, Eini0, 1E-8)
>> File
>> "/Users/rasmusk/Library/Python/2.7/lib/python/site-packages/gpaw/test/__init__.py",
>> line 28, in equal
>> raise AssertionError(msg)
>> AssertionError: -17.8037677573 != -17.8037610364 (error:
>> |-6.72086014575e-06| > 1e-08)
>> #############################################################################
>>
>> Does anyone have any suggestions for what might fix these errors?
>>
>> Thanks,
>> Rasmus
>> --
>> Rasmus Karlsson, PhD
>>
>>
>> ------------------------------
>>
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>> End of gpaw-users Digest, Vol 77, Issue 27
>> ******************************************
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--
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