def test_composition_2(self):
"""
Test (pychemia.core.composition) :
"""
comp = pychemia.Composition('Na2Cl2')
self.assertEqual(comp.symbols, [u'Cl', u'Cl', u'Na', u'Na'])
self.assertEqual(pychemia.utils.periodic.valence(comp.symbols),
[7, 7, 1, 1])
def test_composition():
"""
Tests (pychemia.core.composition) :
"""
pychemia.pcm_log.debug('Tests (pychemia.core.composition)')
comp = pychemia.Composition('YBa2Cu3O7')
assert sorted(comp.species) == ['Ba', 'Cu', 'O', 'Y']
assert (sorted(comp.symbols) == [
'Ba', 'Ba', 'Cu', 'Cu', 'Cu', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Y'
])
assert (comp.formula == 'Ba2Cu3O7Y')
assert (abs(comp.covalent_volume() - 285.185) < 1E-5)
assert (comp.natom == 13)
assert (comp.sorted_formula(sortby='hill') == 'Ba2Cu3O7Y')
comp = pychemia.Composition('Na2Cl2')
assert (comp.symbols == ['Cl', 'Cl', 'Na', 'Na'])
assert (pychemia.utils.periodic.valence(comp.symbols) == [7, 7, 1, 1])
def test_composition():
"""
Tests (pychemia.core.composition) :
"""
pychemia.pcm_log.debug('Tests (pychemia.core.composition)')
comp = pychemia.Composition('YBa2Cu3O7')
assert (comp.species == sorted([u'Y', u'Cu', u'Ba', u'O']))
assert (sorted(comp.symbols) == sorted([
u'Y', u'Cu', u'Cu', u'Cu', u'Ba', u'Ba', u'O', u'O', u'O', u'O', u'O',
u'O', u'O'
]))
assert (comp.formula == 'Ba2Cu3O7Y')
assert (abs(comp.covalent_volume() - 285.185) < 1E-5)
assert (comp.natom == 13)
assert (comp.species_hex() == 942087432)
assert (comp.species_bin() == 72058144330612992)
assert (comp.sorted_formula(sortby='hill') == 'Ba2Cu3O7Y')
comp = pychemia.Composition('Na2Cl2')
assert (comp.symbols == [u'Cl', u'Cl', u'Na', u'Na'])
assert (pychemia.utils.periodic.valence(comp.symbols) == [7, 7, 1, 1])
def test_composition_1(self):
"""
Test (pychemia.core.composition) :
"""
comp = pychemia.Composition('YBa2Cu3O7')
self.assertEqual(sorted(comp.species), [u'Ba', u'Cu', u'O', u'Y'])
self.assertEqual(sorted(comp.symbols), [
u'Ba', u'Ba', u'Cu', u'Cu', u'Cu', u'O', u'O', u'O', u'O', u'O',
u'O', u'O', u'Y'
])
self.assertEqual(comp.formula, 'Ba2Cu3O7Y')
self.assertTrue(abs(comp.covalent_volume() - 285.185) < 1E-5)
self.assertEqual(comp.natom, 13)
self.assertEqual(comp.sorted_formula(sortby='hill'), 'Ba2Cu3O7Y')
def __init__(self,
name,
composition=None,
tag='global',
target_forces=1E-3,
value_tol=1E-2,
distance_tol=0.1,
minimal_density=70.0,
refine=True):
if composition is not None:
self.composition = pychemia.Composition(composition)
else:
self.composition = None
self.tag = tag
self.target_forces = target_forces
self.value_tol = value_tol
self.distance_tol = distance_tol
self.minimal_density = minimal_density
self.refine = refine
Population.__init__(self, name, tag)
print(self.minimal_density)