Python determine_symbol_pairs示例

示例#1

 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)

示例#2

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']

示例#3

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

示例#4

    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)

示例#5

文件： pair.py 项目： mastricker/pypospack

    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

示例#6

def test__determine_symbol_pairs(symbols, symbol_pairs):
    assert symbol_pairs == determine_symbol_pairs(symbols=symbols)

示例#7

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)