Source code for aiida_crystal17.calculations.prop_ppan

#!/usr/bin/env python
# -*- coding: utf-8 -*-
#
# Copyright 2019 Chris Sewell
#
# This file is part of aiida-crystal17.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms and conditions
# of version 3 of the GNU Lesser General Public License.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Lesser General Public License for more details.
"""Plugin for running CRYSTAL17 properties computations."""
from aiida.engine import CalcJobProcessSpec

from aiida_crystal17.calculations.prop_abstract import PropAbstractCalculation
from aiida_crystal17.parsers.raw.prop_inputs import create_rotref_content
from aiida_crystal17.validation import validate_against_schema


[docs]class CryPpanCalculation(PropAbstractCalculation): """ AiiDA calculation plugin to run the ``properties`` executable, for PPAN (Mulliken population analysis) calculations. """
[docs] @classmethod def validate_parameters(cls, data, _): dct = data.get_dict() validate_against_schema(dct, "prop.rotref.schema.json")
[docs] @classmethod def define(cls, spec: CalcJobProcessSpec): super(CryPpanCalculation, cls).define(spec) spec.input( "metadata.options.output_ppan_fname", valid_type=str, default="PPAN.DAT" ) spec.input( "metadata.options.parser_name", valid_type=str, default="crystal17.ppan" ) # TODO make dict optional spec.exit_code( 352, "ERROR_PPAN_FILE_MISSING", message="parser could not find the output PPAN.dat file", ) spec.exit_code( 353, "ERROR_PARSING_PPAN_FILE", message="error parsing output PPAN.dat file" )
[docs] def create_input_content(self): dct = self.inputs.parameters.get_dict() lines = create_rotref_content(dct) lines.append("PPAN") lines.append("END") return "\n".join(lines)
[docs] def get_retrieve_list(self): return [ self.metadata.options.stdout_file_name, self.metadata.options.output_ppan_fname, ]
[docs] def get_retrieve_temp_list(self): return []