def test_spinlock():
from collections import namedtuple
from pickle import loads, dumps
from pylada.dftcrystal.electronic import SpinLock, Electronic
Crystal = namedtuple('Crystal', ['dft'])
Dft = namedtuple('Dft', ['spin'])
on, off = Crystal(Dft(True)), Crystal(Dft(False))
a = Electronic()
b = a._input['spinlock']
assert a.spinlock.nspin is None
assert a.spinlock.ncycles is None
assert b.output_map() is None
assert eval(repr(b), {'SpinLock': SpinLock}).output_map() is None
assert eval(repr(b), {'SpinLock': SpinLock}).nspin is None
assert eval(repr(b), {'SpinLock': SpinLock}).ncycles is None
assert repr(loads(dumps(b))) == repr(b)
a.spinlock = 5, 30
assert a.spinlock[0] == 5
assert a.spinlock[1] == 30
assert a.spinlock.nspin == 5
assert a.spinlock.ncycles == 30
assert b.output_map(crystal=off) is None
assert len(b.output_map(crystal=on)) == 1
assert b.output_map(crystal=on).get('spinlock', 'a a') == '5 30'
assert eval(repr(b), {'SpinLock': SpinLock}).output_map(crystal=on)['spinlock'] == '5 30'
assert eval(repr(b), {'SpinLock': SpinLock}).output_map(crystal=off) is None
assert eval(repr(b), {'SpinLock': SpinLock}).nspin == 5
assert eval(repr(b), {'SpinLock': SpinLock}).ncycles == 30
assert repr(loads(dumps(b))) == repr(b)
def test_electronic(): from pylada.dftcrystal.electronic import Electronic a = Electronic() assert repr(a) == repr(loads(dumps(a))) a.shrink = [8, 8, 9], None a.tolinteg = 8, 8, 8, 8, 14 a.dft.b3lyp = True a.dft.exchange = 'lda' a.dft.xxlgrid = True assert repr(a) == repr(loads(dumps(a)))