Random failure in neighbor_kernel.py test
I randomly got this failure:
neighbor_kernel.py 4.05s ERROR
==============================================================================
Error in neighbor_kernel.py on pid 8479:
Traceback (most recent call last):
File "/home/askhl/src/ase/ase/test/testsuite.py", line 84, in run_single_test
runtest_almost_no_magic(filename)
File "/home/askhl/src/ase/ase/test/testsuite.py", line 60, in runtest_almost_no_magic
exec(compile(fd.read(), test, 'exec'), {})
File "neighbor_kernel.py", line 178, in <module>
ValueError: cannot reshape array of size 9 into shape (10)
I changed the test to use a fixed pseudorandom seed. First failure found at seed=87.
http://dcwww.camd.dtu.dk/~askhl/files/neighbor_kernel.py
Probably some floating point rounding error causes atoms to inconsistently fall into different bins or something. One solution is to map all atomic positions to integers, e.g. [0, maxint].
@lars.pastewka would you be able to have a look?