def _init_parameter_names(self):
self.symbol_pairs = list(determine_symbol_pairs(self.symbols))
self.parameter_names = []
for s in self.symbol_pairs:
for p in self.pair_parameter_names:
self.parameter_names.append(self.PYPOSPACK_PAIR_FORMAT.format(s1=s[0], s2=s[1], p=p))
return list(self.parameter_names)
def test__1_symbol():
from pypospack.potential import determine_symbol_pairs
symbols = ['Ni']
pairs = determine_symbol_pairs(symbols)
assert type(pairs) is list
assert len(pairs) == 1
assert pairs[0] == ['Ni', 'Ni']
def test__2_symbols():
from pypospack.potential import determine_symbol_pairs
symbols = ['Mg', 'O']
expected_pairs = [['Mg', 'Mg'], ['Mg', 'O'], ['O', 'O']]
pairs = determine_symbol_pairs(symbols)
assert type(pairs) is list
assert pairs == expected_pairs
assert pairs[0] == ['Mg', 'Mg']
assert pairs[1] == ['Mg', 'O']
assert pairs[2] == ['O', 'O']
assert len(pairs) == 3
def _init_parameter_names(self):
self.symbol_pairs = list(determine_symbol_pairs(self.symbols))
self.parameter_names = []
for s in self.symbols:
self.parameter_names.append(self.PYPOSPACK_CHRG_FORMAT.format(s=s))
for sp in self.symbol_pairs:
for p in self.PAIR_POTENTIAL_PARAMETERS:
self.parameter_names.append(
self.PYPOSPACK_PAIR_FORMAT.format(s1=sp[0], s2=sp[1], p=p))
return list(self.parameter_names)
def initialize_parameter_names(self,symbols=None):
if symbols is None:
symbols = self.symbols
self.symbol_pairs = list(determine_symbol_pairs(symbols))
# initialize attribute to populate
self.parameter_names = []
if self.is_charge:
for s in self.symbols:
fmt = self.PYPOSPACK_CHRG_FORMAT
self.parameter_names.append(fmt.format(s=s))
for sp in self.symbol_pairs:
for p in self.pair_potential_parameters:
fmt = self.PYPOSPACK_PAIR_FORMAT
self.parameter_names.append(fmt.format(s1=sp[0],s2=sp[1],p=p))
return self.parameter_names
def test__determine_symbol_pairs(symbols, symbol_pairs):
assert symbol_pairs == determine_symbol_pairs(symbols=symbols)
import pytest
from pypospack.potential import determine_symbol_pairs
test_sets = [('Ni', [['Ni', 'Ni']]), (['Ni'], [['Ni', 'Ni']]),
(['Ni', 'Al'], [['Ni', 'Ni'], ['Ni', 'Al'], ['Al', 'Al']])]
test_ids = ['Ni_str', 'Ni_list', 'NiAl_list']
@pytest.mark.parametrize('symbols,symbol_pairs', test_sets, ids=test_ids)
def test__determine_symbol_pairs(symbols, symbol_pairs):
assert symbol_pairs == determine_symbol_pairs(symbols=symbols)
if __name__ == "__main__":
symbols = ['Ni']
symbol_pairs = determine_symbol_pairs(symbols=symbols)
print(symbol_pairs)