Test failures with 1.5.1
Preparing for 1.5.2, I found several issues in 1.5.1 (the actual release, not after cherrypicking fixes onto it).
Using gpaw 1.5.1 and ASE 3.17 with numpy 1.12.1 I get seven errors from the test suite:
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atoms_too_close: numpy 1.12.1 does not have divmod(), causing a failure since the test was supposed to be skipped. Fixed.
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reuse_wfs_celldisp: cyclic reference causes complaint about garbage collections. Fixed by removing observer manually
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libvdwxc_mbeef: Error larger than tolerance depending on libxc version. Lowered tolerance.
Then there are some weird ones:
response/graphene_refined_response.py 31.318 FAILED!
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Traceback (most recent call last):
File "/home/askhl/src/gpaw/gpaw/test/__init__.py", line 664, in run_one
exec(compile(fd.read(), filename, 'exec'), loc)
File "/home/askhl/src/gpaw/gpaw/test/response/graphene_refined_response.py", line 38, in <module>
alpha0x_w, alphax_w = df.get_polarizability(q_c=[1 / (nk * nkrefine), 0, 0])
File "/home/askhl/src/gpaw/gpaw/response/df.py", line 625, in get_polarizability
direction=direction)
File "/home/askhl/src/gpaw/gpaw/response/df.py", line 502, in get_dielectric_function
e_wGG = self.get_dielectric_matrix(xc, q_c, direction, q_v=q_v)
File "/home/askhl/src/gpaw/gpaw/response/df.py", line 415, in get_dielectric_matrix
pd, chi0_wGG, chi0_wxvG, chi0_wvv = self.calculate_chi0(q_c)
File "/home/askhl/src/gpaw/gpaw/response/df.py", line 141, in calculate_chi0
pd, chi0_wGG, chi0_wxvG, chi0_wvv = self.chi0.calculate(q_c, spin)
File "/home/askhl/src/gpaw/gpaw/response/chi0.py", line 424, in calculate
m1, m2, spins)
File "/home/askhl/src/ase/ase/utils/timing.py", line 173, in new_method
x = method(slf, *args, **kwargs)
File "/home/askhl/src/gpaw/gpaw/response/chi0.py", line 612, in _calculate
**extraargs)
File "/home/askhl/src/gpaw/gpaw/response/integrators.py", line 111, in integrate
*args, **kwargs)
File "/home/askhl/src/gpaw/gpaw/response/integrators.py", line 167, in response_function_integration
n_MG = get_matrix_element(*arguments)
File "/home/askhl/src/ase/ase/utils/timing.py", line 173, in new_method
x = method(slf, *args, **kwargs)
File "/home/askhl/src/gpaw/gpaw/response/chi0.py", line 926, in get_matrix_element
return n_nmG.reshape(-1, nG + 2 * optical_limit)
ValueError: cannot reshape array of size 975 into shape (41)
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response/iron_sf_ALDA_gridrep.py 8.402 FAILED!
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Traceback (most recent call last):
File "/home/askhl/src/gpaw/gpaw/test/__init__.py", line 664, in run_one
exec(compile(fd.read(), filename, 'exec'), loc)
File "/home/askhl/src/gpaw/gpaw/test/response/iron_sf_ALDA_gridrep.py", line 64, in <module>
txt='iron_dsus_%d.out' % (q + 1))
File "/home/askhl/src/gpaw/gpaw/response/tms.py", line 27, in __init__
DielectricFunction.__init__(**locals())
TypeError: unbound method __init__() must be called with DielectricFunction instance as first argument (got nothing instead)
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generic/8Si.py 77.340 OK
response/iron_sf_gssALDA_gridrep.py 8.060 FAILED!
#############################################################################
Traceback (most recent call last):
File "/home/askhl/src/gpaw/gpaw/test/__init__.py", line 664, in run_one
exec(compile(fd.read(), filename, 'exec'), loc)
File "/home/askhl/src/gpaw/gpaw/test/response/iron_sf_gssALDA_gridrep.py", line 66, in <module>
txt='iron_dsus_%d.out' % (q + 1))
File "/home/askhl/src/gpaw/gpaw/response/tms.py", line 27, in __init__
DielectricFunction.__init__(**locals())
TypeError: unbound method __init__() must be called with DielectricFunction instance as first argument (got nothing instead)
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gllb/restart_band_structure.py 29.729 OK
Hubbard_U.py 17.767 OK
Actually the two above were easy and I have fixed them now grumble
ut_tddft.py 4.938 FAILED!
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Traceback (most recent call last):
File "/home/askhl/src/gpaw/gpaw/test/__init__.py", line 664, in run_one
exec(compile(fd.read(), filename, 'exec'), loc)
File "/home/askhl/src/gpaw/gpaw/test/ut_tddft.py", line 243, in <module>
assert testresult.wasSuccessful(), 'Initial verification failed!'
AssertionError: Initial verification failed!
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