[gpaw-users] Several tests fail on gpaw 0.11 installed using pip on Mac OSX El capitan

[Rasmus Karlsson]

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