def test_24():
subjects = RottenOptions()
subjects.add(
'qcdb',
RottenOption(keyword='scf_e_conv',
default=5,
validator=parsers.parse_convergence))
@register_opts(subjects)
def energy(count=1, **kwargs):
if count > 3:
assert subjects.scroll['QCDB']['SCF_E_CONV'].value == 1.e-4
return
else:
count += 1
#subjects.require('qcdb', 'scf_c_conv', count, accession=kwargs['accession'])
subjects.require('qcdb',
'scf_e_conv',
count,
accession=kwargs['accession'])
proc(count)
@register_opts(subjects)
def proc(count, **kwargs):
energy(count)
assert subjects.scroll['QCDB']['SCF_E_CONV'].value == 1.e-5
energy()
assert subjects.scroll['QCDB']['SCF_E_CONV'].value == 1.e-5
def test_20():
subjects = RottenOptions()
subjects.add('qcdb', RottenOption(keyword='memory', default='700 mb', validator=parsers.parse_memory))
subjects.add('qcdb', RottenOption(keyword='e_convergence', default=7, validator=parsers.parse_convergence))
subjects.add('dftd3', RottenOption(keyword='Opt1', default=4, validator=lambda x: x))
subjects.add('dftd3', RottenOption(keyword='Opt1', default='cat', validator=lambda x: x))
print(subjects)
def test_22a():
subjects = RottenOptions()
subjects.add('qcdb', RottenOption(keyword='memory', default='700 mb', validator=parsers.parse_memory))
subjects.require('qcdb', 'memory', 9000000000, 22342345)
subjects.suggest('qcdb', 'memory', 4000000000, 12342345)
subjects.require('qcdb', 'memory', '9 gb', '00000000')
assert subjects.scroll['QCDB']['MEMORY'].value == 9000000000
def test_21a():
subjects = RottenOptions()
with pytest.raises(qcdb.ValidationError):
subjects.add(
'random',
RottenOption(keyword='memory',
default='700 mb',
validator=parsers.parse_memory))
def test_22c():
subjects = RottenOptions()
subjects.add('qcdb', RottenOption(keyword='memory', default='700 mb', validator=parsers.parse_memory))
subjects.require('qcdb', 'memory', 9000000000, 22342345)
subjects.suggest('qcdb', 'memory', 4000000000, 12342345)
subjects.require('qcdb', 'memory', '8 gb', 555) # no user signal so trumps 2234
assert subjects.scroll['QCDB']['MEMORY'].value == 8000000000
assert subjects.scroll['QCDB']['MEMORY'].is_default() is False
def test_22b():
subjects = RottenOptions()
subjects.add('qcdb', RottenOption(keyword='memory', default='700 mb', validator=parsers.parse_memory))
subjects.require('qcdb', 'memory', 9000000000, 22342345)
subjects.suggest('qcdb', 'memory', 4000000000, 12342345)
subjects.require('qcdb', 'memory', '8 gb', '00000000')
with pytest.raises(qcdb.OptionReconciliationError):
assert subjects.scroll['QCDB']['MEMORY'].value == 8000000000
def test_22e():
subjects = RottenOptions()
subjects.add(
'qcdb',
RottenOption(keyword='memory',
default='700 mb',
validator=parsers.parse_memory))
assert subjects.scroll['QCDB']['MEMORY'].value == 700000000
assert subjects.scroll['QCDB']['MEMORY'].is_default() is True
def test_23d():
subjects = RottenOptions()
subjects.add('qcdb', RottenOption(keyword='scf_e_conv', default=5, validator=parsers.parse_convergence))
subjects.require('qcdb', 'scf_e_conv', 7, 1234)
subjects.require('qcdb', 'e_conv', 1.e-6, 1234)
assert subjects.scroll['QCDB']['SCF_E_CONV'].value == 1.e-7
def test_22d():
subjects = RottenOptions()
subjects.add('qcdb', RottenOption(keyword='memory', default='700 mb', validator=parsers.parse_memory))
subjects.suggest('qcdb', 'memory', 4000000000, 12342345)
assert subjects.scroll['QCDB']['MEMORY'].value == 4000000000
assert subjects.scroll['QCDB']['MEMORY'].is_default() is False
def test_21b():
subjects = RottenOptions()
with pytest.raises(qcdb.ValidationError):
subjects.require('qcdb', 'mmry', '4 gb', 1234)