[Spglib-users] test_get_symmetry_dataset & test_refine_cell failure

[fatemeh h. <fat...@gm...>]

Dear all,

I am new to python and spglib. I'm facing a problem and wonder if anyone
can help.
I just installed spglib and tested test_spglib.py at python/test/. Here is
the output:

test_find_primitive (__main__.TestSpglib) ... ok
test_get_symmetry_dataset (__main__.TestSpglib) ... FAIL
test_refine_cell (__main__.TestSpglib) ... FAIL
test_standardize_cell_and_pointgroup (__main__.TestSpglib) ... ok
test_standardize_cell_from_primitive (__main__.TestSpglib) ... ok
test_standardize_cell_to_primitive (__main__.TestSpglib) ... ok

======================================================================
FAIL: test_get_symmetry_dataset (__main__.TestSpglib)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test_spglib.py", line 105, in test_get_symmetry_dataset
    self.assertEqual(w, w_ref, msg=("%s" % fname))
AssertionError: /home/fhaddadi/spglib/python/test/data/distorted/POSCAR-11

======================================================================
FAIL: test_refine_cell (__main__.TestSpglib)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test_spglib.py", line 184, in test_refine_cell
    self.assertEqual(dataset_1['number'], spgnum, msg=("%s" % fname))
AssertionError: /home/fhaddadi/spglib/python/test/data/distorted/POSCAR-11

----------------------------------------------------------------------
Ran 6 tests in 16.439s

FAILED (failures=2)

There are two failures as you see.
Can anyone tell me what the problem is?
Thank you in advance.



Fatemeh Haddadi
Doctoral assistant
Theory and Simulation of Materials
École Polytechnique Fédérale de Lausanne