def test_invalid_process_type(self):
"""`get_results` should raise `ValueError` if `CalcJobNode` has invalid `process_type`"""
node = CalcJobNode(computer=self.computer, process_type='aiida.calculations:not_existent')
manager = CalcJobResultManager(node)
with self.assertRaises(ValueError):
manager.get_results()
def test_invalid_process_type(generate_calculation_node):
"""`get_results` should raise `ValueError` if `CalcJobNode` has invalid `process_type`"""
node = generate_calculation_node(entry_point='aiida.calculations:invalid')
manager = CalcJobResultManager(node)
with pytest.raises(ValueError):
manager.get_results()
def test_no_process_type(self):
"""`get_results` should raise `ValueError` if `CalcJobNode` has no `process_type`"""
node = CalcJobNode(computer=self.computer)
manager = CalcJobResultManager(node)
with self.assertRaises(ValueError):
manager.get_results()
def test_no_process_type(generate_calculation_node):
"""`get_results` should raise `ValueError` if `CalcJobNode` has no `process_type`"""
node = generate_calculation_node()
manager = CalcJobResultManager(node)
with pytest.raises(ValueError):
manager.get_results()
def test_process_class_no_default_node(generate_calculation_node):
"""`get_results` should raise `ValueError` if process class does not define default output node."""
# This is a valid process class however ArithmeticAddCalculation does define a default output node
node = generate_calculation_node(
entry_point='aiida.calculations:arithmetic.add')
manager = CalcJobResultManager(node)
with pytest.raises(ValueError):
manager.get_results()
def test_process_class_no_default_node(self):
"""`get_results` should raise `ValueError` if process class does not define default output node."""
# This is a valid process class however ArithmeticAddCalculation does define a default output node
process_class = CalculationFactory('arithmetic.add')
process_type = get_entry_point_string_from_class(process_class.__module__, process_class.__name__)
node = CalcJobNode(computer=self.computer, process_type=process_type)
manager = CalcJobResultManager(node)
with self.assertRaises(ValueError):
manager.get_results()
def test_getitem_no_results(generate_calculation_node):
"""Test that `getitem` raises `KeyError` if no results can be retrieved whatsoever e.g. there is no output."""
node = generate_calculation_node()
manager = CalcJobResultManager(node)
with pytest.raises(KeyError):
assert manager['key']
def test_getattr_no_results(generate_calculation_node):
"""Test that `getattr` raises `AttributeError` if no results can be retrieved whatsoever e.g. there is no output."""
node = generate_calculation_node()
manager = CalcJobResultManager(node)
with pytest.raises(AttributeError):
assert getattr(manager, 'key')
def test_getitem(get_calcjob_node):
"""Test that the manager supports the getitem operator."""
node, dictionary = get_calcjob_node
manager = CalcJobResultManager(node)
for key, value in dictionary.items():
assert manager[key] == value
with pytest.raises(KeyError):
assert manager['non-existent-key']
def test_getattr(get_calcjob_node):
"""Test that the manager supports the getattr operator."""
node, dictionary = get_calcjob_node
manager = CalcJobResultManager(node)
for key, value in dictionary.items():
assert getattr(manager, key) == value
with pytest.raises(AttributeError):
assert getattr(manager, 'non-existent-key')
def test_dir(get_calcjob_node):
"""Test that `dir` returns all keys of the dictionary and nothing else."""
node, dictionary = get_calcjob_node
manager = CalcJobResultManager(node)
assert len(dir(manager)) == len(dictionary)
assert set(dir(manager)) == set(dictionary)
# Check that it works also as an iterator
assert len(list(manager)) == len(dictionary)
assert set(manager) == set(dictionary)
def res(self):
"""
To be used to get direct access to the parsed parameters.
:return: an instance of the CalcJobResultManager.
:note: a practical example on how it is meant to be used: let's say that there is a key 'energy'
in the dictionary of the parsed results which contains a list of floats.
The command `calc.res.energy` will return such a list.
"""
from aiida.orm.utils.calcjob import CalcJobResultManager
return CalcJobResultManager(self)
def test_getattr(self):
"""Test that the manager support getattr operator."""
manager = CalcJobResultManager(self.node)
self.assertEqual(getattr(manager, self.key_one), self.val_one)
def test_getitem(self):
"""Test that the manager support getitem operator."""
manager = CalcJobResultManager(self.node)
self.assertEqual(manager[self.key_one], self.val_one)
def test_iterator(self):
"""Test that the manager can be iterated over."""
manager = CalcJobResultManager(self.node)
for key in manager:
self.assertIn(key, self.keys)
def test_iterator(get_calcjob_node):
"""Test that the manager can be iterated over."""
node, dictionary = get_calcjob_node
manager = CalcJobResultManager(node)
for key in manager:
assert key in dictionary.keys()
