[gpaw-users] Several tests fail on gpaw 0.11 installed using pip on Mac OSX El capitan (Rasmus Karlsson)
Toma Susi
toma.susi at univie.ac.at
Wed Jun 29 12:51:01 CEST 2016
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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> 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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