def test_optgeom(): from pylada.dftcrystal.optgeom import OptGeom from pylada.dftcrystal.input import AttrBlock a = OptGeom() assert repr(a) == repr(loads(dumps(a))) a.maxcycle = 50 a.fulloptg = True assert repr(a) == repr(loads(dumps(a))) assert repr(OptGeom()) != repr(loads(dumps(a))) c = AttrBlock() c.optgeom = a c.optgeom.maxcycle = 10 assert repr(c) == repr(loads(dumps(c)))
def test():
from collections import namedtuple
from pylada.dftcrystal.optgeom import OptGeom
from pylada.dftcrystal.input import print_input
Crystal = namedtuple('Crystal', ['optgeom'])
a = OptGeom()
assert a.maxcycle is None
assert a.fulloptg is False
assert a.cellonly is False
assert a.itatocell is False
assert a.intredun is False
a.maxcycle = 10
assert a.maxcycle == 10
assert a.fulloptg is False
assert a.cellonly is False
assert a.itatocell is False
assert a.intredun is False
a.maxcycle = None
assert a.maxcycle is None
assert a.fulloptg is False
assert a.cellonly is False
assert a.itatocell is False
assert a.intredun is False
a.cellonly = True
assert a.maxcycle is None
assert a.fulloptg is False
assert a.cellonly is True
assert a.itatocell is False
assert a.intredun is False
a.maxcycle = 10
assert a.maxcycle == 10
assert a.fulloptg is False
assert a.cellonly is True
assert a.itatocell is False
assert a.intredun is False
assert a.enabled is False
assert a.output_map(crystal=Crystal(a)) is None
a.enabled = True
assert a.enabled is True
string = print_input(a.output_map(crystal=Crystal(a)))
assert len(string.split('\n')) == 6
string = string.split('\n')
assert string[0] == 'OPTGEOM'
assert string[-1] == ''
assert string[-2] == 'END OPTGEOM'
string = print_input(a.output_map(crystal=Crystal(a))).split()
assert 'MAXCYCLE' in string
assert string[string.index('MAXCYCLE')+1] == str(10)
assert 'CELLONLY' in string
a.cvolopt = True
string = print_input(a.output_map(crystal=Crystal(a))).split('\n')
assert len(string) == 7
assert string[0] == 'OPTGEOM'
assert string[-1] == ''
assert string[-2] == 'END OPTGEOM'
string = print_input(a.output_map(crystal=Crystal(a))).split()
assert 'MAXCYCLE' in string
assert string[string.index('MAXCYCLE')+1] == str(10)
assert 'CELLONLY' in string
assert 'CVOLOPT' in string
a.itatocell = True
string = print_input(a.output_map(crystal=Crystal(a))).split('\n')
assert len(string) == 6
assert string[0] == 'OPTGEOM'
assert string[-1] == ''
assert string[-2] == 'END OPTGEOM'
string = print_input(a.output_map(crystal=Crystal(a))).split()
assert 'MAXCYCLE' in string
assert string[string.index('MAXCYCLE')+1] == str(10)
assert 'ITATOCELL' in string
a.itatocell = False
assert a.output_map(crystal=Crystal(a)) is not None
string = print_input(a.output_map(crystal=Crystal(a))).split('\n')
assert len(string) == 5
assert string[0] == 'OPTGEOM'
assert string[1] == 'MAXCYCLE'
assert string[2] == '10'
assert string[-2] == 'END OPTGEOM'
assert string[-1] == ''
a.enabled = False
assert a.output_map(crystal=Crystal(a)) is None