def test_calculation_factory(self):
"""Test the `CalculationFactory`."""
plugin = factories.CalculationFactory('calc_function')
self.assertEqual(plugin.is_process_function, True)
self.assertEqual(plugin.node_class, CalcFunctionNode)
plugin = factories.CalculationFactory('calc_job')
self.assertEqual(plugin, CalcJob)
with self.assertRaises(InvalidEntryPointTypeError):
factories.CalculationFactory('work_function')
with self.assertRaises(InvalidEntryPointTypeError):
factories.CalculationFactory('work_chain')
def launch_calculation(code, cif, parameters, daemon, dry_run):
"""Run any cod-tools calculation for the given ``CifData`` node.
The ``-p/--parameters`` option takes a single string with any command line parameters that you want to be passed
to the calculation, and by extension the cod-tools script. Example::
aiida-codtools calculation launch cod-tools -X cif-filter -N 95 -p '--use-c-parser --authors "Jane Doe"'
The parameters will be parsed into a dictionary and passed as the ``parameters`` input node to the calculation.
"""
from aiida import orm
from aiida.plugins import factories
from aiida_codtools.cli.utils.parameters import CliParameters
from aiida_codtools.common.resources import get_default_options
parameters = CliParameters.from_string(parameters).get_dictionary()
inputs = {
'cif': cif,
'code': code,
'metadata': {
'options': get_default_options(),
'dry_run': dry_run,
'store_provenance': not dry_run
}
}
if parameters:
inputs['parameters'] = orm.Dict(dict=parameters)
launch.launch_process(factories.CalculationFactory(code.get_attribute('input_plugin')), daemon, **inputs)
def input_file_name_hubbard_file(cls):
"""
The relative file name of the file containing the Hubbard parameters if they should
be read from file instead of specified in the input file cards. Requires the
aiida-quantumespresso-hp plugin to be installed
"""
try:
HpCalculation = factories.CalculationFactory('quantumespresso.hp')
except Exception:
raise RuntimeError('this is determined by the aiida-quantumespresso-hp plugin but it is not installed')
return HpCalculation.input_file_name_hubbard_file
def input_file_name_hubbard_file(cls):
"""Return the relative file name of the file containing the Hubbard parameters.
.. note:: This only applies if they should be read from file instead of specified in the input file cards.
.. warning:: Requires the aiida-quantumespresso-hp plugin to be installed
"""
# pylint: disable=no-self-argument,no-self-use
try:
HpCalculation = factories.CalculationFactory('quantumespresso.hp')
except Exception:
raise RuntimeError('this is determined by the aiida-quantumespresso-hp plugin but it is not installed')
return HpCalculation.input_file_name_hubbard_file