def test_default_f1():
with pytest.raises(ValueError):
unit_default('not-existing')
def test_default_f1():
unit_default('not-existing')
def test_default(tbl):
assert unit_default('mass', tbl) == 'amu'
assert unit_default('energy', tbl) == 'eV'
assert unit_default('force', tbl) == 'eV/Ang'
def get(self, label, unit=None, default=None, with_unit=False):
""" Retrieve fdf-keyword from the file
Parameters
----------
label : str
the fdf-label to search for
unit : str, optional
unit of the physical quantity to return
default : optional
if the label is not found, this will be the returned value (default to ``None``)
with_unit : bool, optional
whether the physical quantity gets returned with the found unit in the fdf file.
Returns
-------
value : the value of the fdf-label. If the label is a block, a `list` is returned, for
a real value a `float` (or if the default is of `float`), for an integer, an
`int` is returned.
unit : if `with_unit` is true this will contain the associated unit if it is specified
Examples
--------
>>> print(open(...).readlines()) # doctest: +SKIP
LabeleV 1. eV # doctest: +SKIP
LabelRy 1. Ry # doctest: +SKIP
Label name # doctest: +SKIP
FakeInt 1 # doctest: +SKIP
%block Hello # doctest: +SKIP
line 1 # doctest: +SKIP
line2 # doctest: +SKIP
%endblock # doctest: +SKIP
>>> fdf.get('LabeleV') == 1. # default unit is eV # doctest: +SKIP
>>> fdf.get('LabelRy') == unit.siesta.unit_convert('Ry', 'eV') # doctest: +SKIP
>>> fdf.get('LabelRy', 'Ry') == 1. # doctest: +SKIP
>>> fdf.get('LabelRy', with_unit=True) == (1., 'Ry') # doctest: +SKIP
>>> fdf.get('FakeInt', default='0') == '1' # doctest: +SKIP
>>> fdf.get('LabeleV', with_unit=True) == (1., 'eV') # doctest: +SKIP
>>> fdf.get('Label', with_unit=True) == 'name' # no unit present on line # doctest: +SKIP
>>> fdf.get('Hello') == ['line 1', 'line2'] # doctest: +SKIP
"""
# Try and read a line
value = self._read_label(label)
# Simply return the default value if not found
if value is None:
return default
# Figure out what it is
t = self._type(value)
# We will only do something if it is a real, int, or physical.
# Else we simply return, as-is
if t == 'r':
if default is None:
return float(value)
t = type(default)
return t(value)
elif t == 'i':
if default is None:
return int(value)
t = type(default)
return t(value)
elif t == 'p':
value = value.split()
if with_unit:
# Simply return, as is. Let the user do whatever.
return float(value[0]), value[1]
if unit is None:
default = unit_default(unit_group(value[1]))
else:
if unit_group(value[1]) != unit_group(unit):
raise ValueError(
"Requested unit for {} is not the same type. "
"Found/Requested {}/{}'".format(label, value[1], unit))
default = unit
return float(value[0]) * unit_convert(value[1], default)
elif t == 'b':
return value.lower() in _LOGICAL_TRUE
return value