Source code for aiida_diff.calculations

"""
Calculations provided by aiida_diff.

Register calculations via the "aiida.calculations" entry point in setup.json.
"""
from __future__ import absolute_import

import six

from aiida.common import datastructures
from aiida.engine import CalcJob
from aiida.orm import SinglefileData
from aiida.plugins import DataFactory

DiffParameters = DataFactory('diff')


[docs]class DiffCalculation(CalcJob): """ AiiDA calculation plugin wrapping the diff executable. Simple AiiDA plugin wrapper for 'diffing' two files. """
[docs] @classmethod def define(cls, spec): """Define inputs and outputs of the calculation.""" # yapf: disable super(DiffCalculation, cls).define(spec) spec.input('metadata.options.resources', valid_type=dict, default={'num_machines': 1, 'num_mpiprocs_per_machine': 1}) spec.input('metadata.options.parser_name', valid_type=six.string_types, default='diff') spec.input('metadata.options.output_filename', valid_type=six.string_types, default='patch.diff') spec.input('parameters', valid_type=DiffParameters, help='Command line parameters for diff') spec.input('file1', valid_type=SinglefileData, help='First file to be compared.') spec.input('file2', valid_type=SinglefileData, help='Second file to be compared.') spec.output('diff', valid_type=SinglefileData, help='diff between file1 and file2.') spec.exit_code(100, 'ERROR_MISSING_OUTPUT_FILES', message='Calculation did not produce all expected output files.')
[docs] def prepare_for_submission(self, folder): """ Create input files. :param folder: an `aiida.common.folders.Folder` where the plugin should temporarily place all files needed by the calculation. :return: `aiida.common.datastructures.CalcInfo` instance """ codeinfo = datastructures.CodeInfo() codeinfo.cmdline_params = self.inputs.parameters.cmdline_params( file1_name=self.inputs.file1.filename, file2_name=self.inputs.file2.filename) codeinfo.code_uuid = self.inputs.code.uuid codeinfo.stdout_name = self.metadata.options.output_filename codeinfo.withmpi = self.inputs.metadata.options.withmpi # Prepare a `CalcInfo` to be returned to the engine calcinfo = datastructures.CalcInfo() calcinfo.codes_info = [codeinfo] calcinfo.local_copy_list = [ (self.inputs.file1.uuid, self.inputs.file1.filename, self.inputs.file1.filename), (self.inputs.file2.uuid, self.inputs.file2.filename, self.inputs.file2.filename), ] calcinfo.retrieve_list = [self.metadata.options.output_filename] return calcinfo