def test_write_incar(tmpdir, incar_dict):
"""Test writing and INCAR file from an IncarIo object."""
incar_io = IncarIo(incar_dict=incar_dict)
tempfile = str(tmpdir.join('INCAR'))
incar_io.write(tempfile)
assert read_file(path=tempfile) == str(incar_io)
def test_from_string():
"""Test reading from string."""
test_str = 'TRUE = .True\nFALSE=.f.'
incar_io = IncarIo()
incar_io.read_string(test_str)
incar_dict = incar_io.get_dict()
assert incar_dict.pop('true') is True
assert incar_dict.pop('false') is False
assert not incar_dict
def test_read_incar():
"""Read an INCAR file and test that some of the keys are read correctly."""
incar_path = data_path('phonondb', 'INCAR')
incar_io = IncarIo(file_path=incar_path)
incar_dict = incar_io.get_dict()
assert incar_dict['prec'] == 'Accurate'
assert incar_dict['ibrion'] == -1
assert incar_dict['encut'] == 359.7399
assert incar_dict['lreal'] is False
def vasp_params(aiida_env):
incar_io = IncarIo(
incar_dict={
'gga': 'PE',
'gga_compat': False,
'lorbit': 11,
'sigma': 0.5,
'magmom': '30 * 2*0.'
})
return incar_io.get_param_node()
def write_incar(self, inputdict, dst): # pylint: disable=unused-argument
"""
Converts from parameters node (ParameterData) to INCAR format and writes to dst.
Unless otherwise specified, the values specified in _DEFAULT_PARAMETERS are also written to the INCAR file.
:param inputdict: required by baseclass
:param dst: absolute path of the file to write to
"""
incar_dict = ChainMap(self.inp.parameters.get_dict(),
self._DEFAULT_PARAMETERS)
incar_io = IncarIo(incar_dict=incar_dict)
incar_io.write(dst)
def test_from_dict(incar_dict):
incar_io = IncarIo(incar_dict=incar_dict)
ref_str = '\n'.join(
sorted([
'ENCUT = 350', 'SIGMA = 0.05', 'LREAL = .False.', 'PREC = Accurate'
]))
assert str(incar_io) == ref_str
def test_write_incar(self):
"""Check that INCAR is written correctly"""
calc = self._get_calc('s', 'm')
inp = calc.get_inputs_dict()
calc.write_incar(inp, self.tmpf)
icp = IncarIo(self.tmpf)
for key, value in calc.inp.parameters.get_dict().iteritems():
self.assertIn(str(value), icp.incar_dict[key])
def test_example_incar():
"""Read a pathological case of an INCAR file (top level example from VASP docs)."""
incar_path = data_path('incar_set', 'INCAR.copper_srf')
incar_io = IncarIo(file_path=incar_path)
incar_dict = incar_io.get_dict()
assert incar_dict['system'] == 'Copper surface calculation'
assert incar_dict['istart'] == 0
assert isinstance(incar_dict['istart'], int)
assert incar_dict['encut'] == 200.01
assert isinstance(incar_dict['encut'], float)
assert incar_dict['bmix'] == 2.0
assert isinstance(incar_dict['bmix'], float)
assert incar_dict['nelmin'] == 0
assert incar_dict['nelmdl'] == 3