def test_20():
subjects = Keywords()
subjects.add("qcdb", Keyword(keyword="memory", default="700 mb", validator=parsers.parse_memory))
subjects.add("qcdb", Keyword(keyword="e_convergence", default=7, validator=parsers.parse_convergence))
subjects.add("dftd3", Keyword(keyword="Opt1", default=4, validator=lambda x: x))
subjects.add("dftd3", Keyword(keyword="Opt1", default="cat", validator=lambda x: x))
print(subjects)
def test_3():
subject = Keyword(keyword="opt1", glossary="does stuff", validator=validator, default=6)
# subject.value = 10
subject.require(10)
assert subject.value == 10
# assert subject.has_changed is True
assert subject.is_default() is False
def test_6_conv():
subject = Keyword(keyword="opt1", glossary="does stuff", validator=parsers.parse_convergence, default=6)
# subject.value = 1
subject.require(1)
assert subject.value == 1.0e-1
# assert subject.has_changed is True
assert subject.is_default() is False
def test_23d():
subjects = Keywords()
subjects.add("qcdb", Keyword(keyword="scf_e_conv", default=5, validator=parsers.parse_convergence))
subjects.require("qcdb", "scf_e_conv", 7, 1234)
subjects.require("qcdb", "e_conv", 1.0e-6, 1234)
assert subjects.scroll["QCDB"]["SCF_E_CONV"].value == 1.0e-7
def test_22d():
subjects = Keywords()
subjects.add("qcdb", Keyword(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_22a():
subjects = Keywords()
subjects.add("qcdb", Keyword(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_22b():
subjects = Keywords()
subjects.add("qcdb", Keyword(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.KeywordReconciliationError):
assert subjects.scroll["QCDB"]["MEMORY"].value == 8000000000
def test_9_mem():
subject = Keyword(keyword="memory", default="700 mb", validator=parsers.parse_memory)
assert subject.value == 700000000
subject.require(800000000)
assert subject.value == 800000000
subject.require(".6 Gb")
assert subject.value == 600000000
with pytest.raises(qcdb.KeywordValidationError):
subject.require("8 dimms")
def test_22c():
subjects = Keywords()
subjects.add("qcdb", Keyword(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
import json
s = json.dumps(subjects, sort_keys=True, indent=2, default=lambda x: x.__dict__)
print(s) # all but validator
def test_1():
subject = Keyword(keyword="opt1", glossary="does stuff", validator=validator, default=6)
assert subject.value == 6
# assert subject.has_changed is False
assert subject.is_default() is True
assert subject.keyword == "OPT1"
# subject.value = 6
subject.require(6)
# assert subject.has_changed is True
assert subject.is_default() is True
def test_24():
subjects = Keywords()
subjects.add("qcdb", Keyword(keyword="scf_e_conv", default=5, validator=parsers.parse_convergence))
@register_kwds(subjects)
def energy(count=1, **kwargs):
if count > 3:
assert subjects.scroll["QCDB"]["SCF_E_CONV"].value == 1.0e-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_kwds(subjects)
def proc(count, **kwargs):
energy(count)
assert subjects.scroll["QCDB"]["SCF_E_CONV"].value == 1.0e-5
energy()
assert subjects.scroll["QCDB"]["SCF_E_CONV"].value == 1.0e-5
def test_8_conv():
subject = Keyword(keyword="opt1", glossary="does stuff", validator=parsers.parse_convergence, default=6)
with pytest.raises(qcdb.KeywordValidationError):
# subject.value = -1.0
subject.require(-1.0)
def test_2():
with pytest.raises(qcdb.KeywordValidationError):
subject = Keyword(keyword="opt2", glossary="does stuff", validator=validator, default=4)
def alias_setup():
subjects = Keywords()
subjects.add("qcdb", Keyword(keyword="freeze__core", default=0, validator=parsers.nonnegative_integer))
subjects.add_alias("qcdb", AliasKeyword(alias="freeze", target="freeze__core"))
return subjects
def test_22e():
subjects = Keywords()
subjects.add("qcdb", Keyword(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_21a():
subjects = Keywords()
with pytest.raises(qcdb.ValidationError):
subjects.add("random", Keyword(keyword="memory", default="700 mb", validator=parsers.parse_memory))