class TestVerdiDataArray(AiidaTestCase):
"""Testing verdi data array."""
@classmethod
def setUpClass(cls): # pylint: disable=arguments-differ
super().setUpClass()
def setUp(self):
self.arr = ArrayData()
self.arr.set_array('test_array', np.array([0, 1, 3]))
self.arr.store()
self.cli_runner = CliRunner()
def test_arrayshowhelp(self):
output = sp.check_output(['verdi', 'data', 'array', 'show', '--help'])
self.assertIn(b'Usage:', output,
'Sub-command verdi data array show --help failed.')
def test_arrayshow(self):
options = [str(self.arr.id)]
res = self.cli_runner.invoke(cmd_array.array_show,
options,
catch_exceptions=False)
self.assertEqual(res.exit_code, 0,
'The command did not finish correctly')
def set_outputs(self):
self.report('Setting Outputs')
elastic_outputs = ArrayData()
#An ugly ugly function to make the symmetry_operations_dict storable
def make_symmopdict_aiidafriendly(symmopdict):
aiida_symmopdict = dict((str(k).replace('.',','), [x.as_dict() for x in v])
for k, v in symmopdict.items())
return aiida_symmopdict
equilibrium_structure = self.ctx.equilibrium_structure.get_pymatgen_structure()
symmetry_operations_dict = symmetry_reduce(self.ctx.deformations,
equilibrium_structure)
symmetry_mapping = make_symmopdict_aiidafriendly(symmetry_operations_dict)
symmetry_mapping = Dict(dict=symmetry_mapping)
elastic_outputs.set_array('strains', np.array(self.ctx.strains))
elastic_outputs.set_array('stresses', np.array(self.ctx.stresses))
elastic_outputs.set_array('elastic_tensor',
np.array(self.ctx.elastic_tensor))
elastic_outputs.set_array("symm_eql_strains",
np.array(self.ctx.symm_eql_strains))
elastic_outputs.set_array("symm_eql_stresses",
np.array(self.ctx.symm_eql_stresses))
elastic_outputs.store()
symmetry_mapping.store()
self.out('equilibrium_structure', self.ctx.equilibrium_structure)
self.out('elastic_outputs', elastic_outputs)
self.out('symmetry_mapping', symmetry_mapping)
def test_valid_node():
"""Test that the correct exceptions are thrown for incompatible nodes."""
from aiida.orm import ArrayData, BandsData
# Invalid node type
node = ArrayData().store()
with pytest.raises(ValueError):
get_highest_occupied_band(node)
# The `occupations` array is missing
node = BandsData()
node.set_array('not_occupations', numpy.array([]))
node.store()
with pytest.raises(ValueError):
get_highest_occupied_band(node)
# The `occupations` array has incorrect shape
node = BandsData()
node.set_array('occupations', numpy.array([1., 1.]))
node.store()
with pytest.raises(ValueError):
get_highest_occupied_band(node)