def test_acceptor_default_or_none(self):
# default acceptor
self.inputs["acceptor"] = {"type": "default"}
aimless = driver.parse_aimless(self.inputs, self.VALID_ENGINE)
# null acceptor
self.inputs["acceptor"] = None
aimless = driver.parse_aimless(self.inputs, self.VALID_ENGINE)
def test_temperature(self):
self.inputs["temperature"] = -1
with self.assertRaises(SchemaError):
driver.parse_aimless(self.inputs, self.VALID_ENGINE)
self.inputs["temperature"] = "not a float"
with self.assertRaises(SchemaError):
driver.parse_aimless(self.inputs, self.VALID_ENGINE)
def test_starts_dir(self):
self.inputs["starts_dir"] = "fake_dir"
with self.assertRaises(SchemaError):
driver.parse_aimless(self.inputs, self.VALID_ENGINE)
self.inputs["starts_dir"] = 123
with self.assertRaises(SchemaError):
driver.parse_aimless(self.inputs, self.VALID_ENGINE)
def test_parsing_earlier_fields(self):
# parse the earlier sections to extract those fields
driver.parse_aimless(copy.deepcopy(TestAimlessParsing.VALID_INPUTS),
copy.deepcopy(TestAimlessParsing.VALID_ENGINE))
self.inputs["csv_input"] = None
driver.parse_colvar(self.inputs)
self.inputs["xyz_input"] = None
driver.parse_colvar(self.inputs)
def test_mulitbasin_basins(self):
self.inputs["acceptor"] = self.multi_acceptor
for field in ["reactants", "products"]:
self.multi_acceptor[field].append("not a number")
with self.assertRaises(
SchemaError,
msg=f"All basins of {field} must be integers"):
driver.parse_aimless(self.inputs, self.VALID_ENGINE)
# replace list with integer
self.multi_acceptor[field] = 1
with self.assertRaises(SchemaError, msg=f"{field} must be a list"):
driver.parse_aimless(self.inputs, self.VALID_ENGINE)
# recopy list to check next field
self.multi_acceptor[field] = copy.copy(self.VALID_MULTI[field])
def test_parsing_earlier_fields(self):
# parse the earlier sections to extract those fields
driver.parse_aimless(copy.deepcopy(TestAimlessParsing.VALID_INPUTS),
copy.deepcopy(TestAimlessParsing.VALID_ENGINE))
self.inputs["csv_input"] = None
driver.parse_likelihood(self.inputs)
self.inputs["colvar_input"] = None
with self.assertRaises(
SystemExit,
msg=
f"colvar_input should not be allowed to be None without earlier parsing"
):
driver.parse_likelihood(self.inputs)
driver.parse_colvar(copy.deepcopy(TestColvarParsing.VALID_INPUTS))
driver.parse_likelihood(self.inputs)
def test_number_fields(self):
# Test all the positive integer fields
for field in [
"n_parallel", "n_points", "n_state_tries", "n_vel_tries"
]:
original_value = self.inputs[field]
# Negative numbers
self.inputs[field] = -1
with self.assertRaises(SchemaError,
msg=f"{field} should not be negative"):
driver.parse_aimless(self.inputs, self.VALID_ENGINE)
# Null
self.inputs[field] = None
with self.assertRaises(SchemaError,
msg=f"{field} should not be None"):
driver.parse_aimless(self.inputs, self.VALID_ENGINE)
# Not an integer
self.inputs[field] = "not a number"
with self.assertRaises(SchemaError,
msg=f"{field} should not be a string"):
driver.parse_aimless(self.inputs, self.VALID_ENGINE)
# Restore the original value so we can test the others
self.inputs[field] = original_value
def test_output_name(self):
self.inputs["output_name"] = 123
with self.assertRaises(SchemaError):
driver.parse_aimless(self.inputs, self.VALID_ENGINE)
def test_valid(self):
driver.parse_aimless(self.inputs, self.VALID_ENGINE)
def test_valid_multibasin(self):
self.inputs["acceptor"] = self.multi_acceptor
aimless = driver.parse_aimless(self.inputs, self.VALID_ENGINE)