def test_molecule():
Mol = Molecule(name="Test Mol", steps=0)
assert Mol.name == "Test Mol"
assert len(Mol) == 0
Mol.newStep()
assert len(Mol) == 1
Mol.newAtom('C', (1, 1, 1))
assert Mol.nat == 1
assert atom_equal(Mol.getAtom(0, fmt='crystal'), ['C', (1, 1, 1)])
Mol.copyStep()
assert len(Mol) == 2
for s in Mol.steps:
assert s.nat == 1
assert s.getCellDim() == 1
assert Mol.curStep == 1
Mol.changeStep(0)
assert Mol.curStep == 0
Mol.setCellDimAll(1, fmt='angstrom', scale=True)
for s in Mol.steps:
assert float_equal(s.getCellDim(fmt='angstrom'), 1)
assert vec_equal(s.getVec(), ((1, 0, 0), (0, 1, 0), (0, 0, 1)))
assert atom_equal(s.getAtom(0, fmt='angstrom'), ['C', (1, 1, 1)])
Mol.setVecAll(((2, 0, 0), (0, 2, 0), (0, 0, 2)), scale=True)
for s in Mol.steps:
assert float_equal(s.getCellDim(fmt='angstrom'), 1)
assert vec_equal(s.getVec(), ((2, 0, 0), (0, 2, 0), (0, 0, 2)))
assert atom_equal(s.getAtom(0, fmt='angstrom'), ['C', (2, 2, 2)])
Mol.setVecAll(((1, 0, 0), (0, 1, 0), (0, 0, 1)))
for s in Mol.steps:
assert float_equal(s.getCellDim(fmt='angstrom'), 1)
assert vec_equal(s.getVec(), ((1, 0, 0), (0, 1, 0), (0, 0, 1)))
assert atom_equal(s.getAtom(0, fmt='crystal'), ['C', (2, 2, 2)])
assert Mol.getKpoints('active') == 'gamma'
assert Mol.getKpoints('mpg') == ['1', '1', '1', '0', '0', '0']
assert Mol.getKpoints('discrete') == []
assert Mol.getKpoints('options') == {'crystal': False, 'bands': False}
Mol.setKpoints('active', 'mpg')
assert Mol.getKpoints('active') == 'mpg'
Mol1 = Mol.copy()
assert len(Mol1) == 1
assert Mol1.name == "Copy of Test Mol"
Mol2 = Mol.copyAll()
assert len(Mol2) == 2
assert Mol2.name == "Copy of Test Mol"
