def test_validate_concentrations(self):
"""Tests validation of conecntrations against cluster space."""
# Test with dict
concentrations = {'Au': 0.1, 'Pd': 0.9}
ret_conc = _validate_concentrations(concentrations, self.cs)
self.assertIsInstance(ret_conc, dict)
self.assertEqual(len(ret_conc), 1)
self.assertIsInstance(ret_conc['A'], dict)
self.assertEqual(len(ret_conc['A']), 2)
for el in concentrations.keys():
self.assertIn(el, ret_conc['A'])
self.assertAlmostEqual(ret_conc['A'][el], concentrations[el])
# Test with list of dicts
list_concentrations = {'A': concentrations}
ret_conc = _validate_concentrations(list_concentrations, self.cs)
self.assertIsInstance(ret_conc, dict)
self.assertEqual(len(ret_conc), 1)
self.assertIsInstance(ret_conc['A'], dict)
self.assertEqual(len(ret_conc['A']), 2)
for el in concentrations.keys():
self.assertIn(el, ret_conc['A'])
self.assertAlmostEqual(ret_conc['A'][el], concentrations[el])
concentrations = {'Au': 0.1, 'Pd': 0.7}
with self.assertRaises(ValueError) as cm:
_validate_concentrations(concentrations, self.cs)
self.assertIn('Concentrations must sum up to 1', str(cm.exception))
concentrations = {'Au': 1.0}
with self.assertRaises(ValueError) as cm:
_validate_concentrations(concentrations, self.cs)
self.assertIn('not the same as those in the specified',
str(cm.exception))
def test_validate_concentrations(self):
"""Tests validation of conecntrations against cluster space."""
concentrations = {'Au': 0.5, 'Pd': 0.5}
_validate_concentrations(concentrations, self.cs)
concentrations = {'Au': 0.1, 'Pd': 0.7}
with self.assertRaises(ValueError) as cm:
_validate_concentrations(concentrations, self.cs)
self.assertIn('Concentrations must sum up to 1', str(cm.exception))
concentrations = {'Au': 0.1, 'Pd': 0.8, 'Cu': 0.1}
with self.assertRaises(ValueError) as cm:
_validate_concentrations(concentrations, self.cs)
self.assertIn('not the same as those in the specified',
str(cm.exception))
concentrations = {'Au': 1.0}
with self.assertRaises(ValueError) as cm:
_validate_concentrations(concentrations, self.cs)
self.assertIn('not the same as those in the specified',
str(cm.exception))
def test_validate_concentrations(self):
"""Tests validation of conecntrations against cluster space."""
concentrations = {
'A': {
'Au': 0.2,
'Pd': 0.6,
'Cu': 0.2
},
'B': {
'H': 0.8,
'V': 0.2
}
}
ret_conc = _validate_concentrations(concentrations, self.cs)
self.assertIsInstance(ret_conc, dict)
self.assertEqual(len(ret_conc), 2)
self.assertIsInstance(ret_conc['A'], dict)
concentrations = {
'A': {
'Au': 0.1,
'Pd': 0.7,
'Cu': 0.2
},
'B': {
'H': 0.0,
'V': 0.9
}
}
with self.assertRaises(ValueError) as cm:
_validate_concentrations(concentrations, self.cs)
self.assertIn('Concentrations must sum up to 1', str(cm.exception))
concentrations = {'A': {'Au': 0.5, 'Pd': 0.5}, 'B': {'Cu': 1}}
with self.assertRaises(ValueError) as cm:
_validate_concentrations(concentrations, self.cs)
self.assertIn('not the same as those in the specified',
str(cm.exception))
concentrations = {'Au': 2 / 6, 'Pd': 1 / 6, 'Cu': 3 / 6}
with self.assertRaises(ValueError) as cm:
_validate_concentrations(concentrations, self.cs)
self.assertIn("A sublattice (B: ['H', 'V']) is missing",
str(cm.exception))
def test_validate_concentrations(self):
"""Tests validation of conecntrations against cluster space."""
concentrations = {'Au': 0.4, 'Pd': 0.6}
ret_conc = _validate_concentrations(concentrations, self.cs)
self.assertIsInstance(ret_conc, dict)
self.assertEqual(len(ret_conc), 1)
self.assertIsInstance(ret_conc['A'], dict)
concentrations = {'Au': 0.1, 'Pd': 0.8}
with self.assertRaises(ValueError) as cm:
_validate_concentrations(concentrations, self.cs)
self.assertIn('Concentrations must sum up to 1', str(cm.exception))
concentrations = {'A': {'Au': 0.4, 'Pd': 0.6}, 'B': {'Au': 1.0}}
ret_conc = _validate_concentrations(concentrations, self.cs)
self.assertIsInstance(ret_conc, dict)
self.assertEqual(len(ret_conc), 2)
self.assertIsInstance(ret_conc['A'], dict)
concentrations = {'A': {'Au': 0.5, 'Pd': 0.5}, 'B': {'C': 1}}
with self.assertRaises(ValueError) as cm:
_validate_concentrations(concentrations, self.cs)
self.assertIn('not the same as those in the specified',
str(cm.exception))