Python GoldGenerator示例

示例#1

文件： test_xtal_cells.py 项目： haidi-ustc/scikit-nano

def test4():
    gold = GoldGenerator()
    print('gold: {}'.format(gold))
    print('gold.unit_cell: {}'.format(gold.unit_cell))
    supercell = SuperCell(gold.unit_cell, scaling_matrix=2)
    print('supercell: {}'.format(supercell))
    print('gold.unit_cell.volume: {}'.format(gold.unit_cell.volume))
    print('supercell.volume: {}'.format(supercell.volume))
    assert_true(np.allclose(2**3 * gold.unit_cell.volume, supercell.volume))

示例#2

文件： test_bulk_structure_generator.py 项目： chr7stos/scikit-nano

 def test4(self):
     gold = GoldGenerator(scaling_matrix=[2, 2, 2])
     gold.save()
     self.tmpdata.append(gold.fname)
     assert_equal(gold.atoms.Natoms, Gold().basis.Natoms * 2 ** 3)

示例#3

文件： test_bulk_structure_generator.py 项目： chr7stos/scikit-nano

 def test3(self):
     gold = GoldGenerator()
     gold.save()
     self.tmpdata.append(gold.fname)
     assert_equal(gold.atoms.Natoms, Gold().basis.Natoms)

示例#4

文件： test_bulk_structure_generator.py 项目： haidi-ustc/scikit-nano

 def test4(self):
     gold = GoldGenerator(scaling_matrix=[2, 2, 2])
     gold.save()
     self.tmpdata.append(gold.fname)
     assert_equal(gold.atoms.Natoms, Gold().basis.Natoms * 2**3)

示例#5

文件： test_bulk_structure_generator.py 项目： haidi-ustc/scikit-nano

 def test3(self):
     gold = GoldGenerator()
     gold.save()
     self.tmpdata.append(gold.fname)
     assert_equal(gold.atoms.Natoms, Gold().basis.Natoms)

示例#6

文件： test_bulk_structure_generator.py 项目： haidi-ustc/scikit-nano

 def test13(self):
     assert_equal(GoldGenerator().atoms, FCCStructureGenerator('Au').atoms)