# -*- coding: utf-8 -*-
"""
Convergence test on cohesive energy of a given pseudopotential
"""
import importlib_resources

from aiida.engine import append_, calcfunction, ToContext
from aiida import orm
from aiida.plugins import DataFactory

from aiida_sssp_workflow.utils import update_dict, \
    get_standard_cif_filename_from_element
from aiida_sssp_workflow.workflows.legacy_convergence._base import BaseLegacyWorkChain
from aiida_sssp_workflow.workflows.evaluate._cohesive_energy import CohesiveEnergyWorkChain

UpfData = DataFactory('pseudo.upf')


@calcfunction
def helper_cohesive_energy_difference(input_parameters: orm.Dict,
                                      ref_parameters: orm.Dict) -> orm.Dict:
    """calculate the cohesive energy difference from parameters"""
    res_energy = input_parameters['cohesive_energy_per_atom']
    ref_energy = ref_parameters['cohesive_energy_per_atom']
    absolute_diff = res_energy - ref_energy
    relative_diff = abs((res_energy - ref_energy) / ref_energy) * 100

    res = {
        'cohesive_energy_per_atom': res_energy,
        'absolute_diff': absolute_diff,
        'relative_diff': relative_diff,
        'absolute_unit': 'eV/atom',
        'relative_unit': '%'
    }

    return orm.Dict(dict=res)


class ConvergenceCohesiveEnergyWorkChain(BaseLegacyWorkChain):
    """WorkChain to converge test on cohisive energy of input structure"""
    # pylint: disable=too-many-instance-attributes

    @classmethod
    def define(cls, spec):
        super().define(spec)
        # yapf: disable
        spec.input('code', valid_type=orm.Code,
                    help='The `pw.x` code use for the `PwCalculation`.')
        # yapy: enable

    def init_setup(self):
        super().init_setup()
        self.ctx.extra_parameters = {}

    def extra_setup_for_rare_earth_element(self):
        """Extra setup for rare earth element"""
        import_path = importlib_resources.path('aiida_sssp_workflow.REF.UPFs',
                                               'N.pbe-n-radius_5.UPF')
        with import_path as pp_path, open(pp_path, 'rb') as stream:
            upf_nitrogen = UpfData(stream)
            self.ctx.pseudos['N'] = upf_nitrogen

        # In rare earth case, increase the initial number of bands,
        # otherwise the occupation will not fill up in the highest band
        # which always trigger the `PwBaseWorkChain` sanity check.
        nbands = self.inputs.pseudo.z_valence + upf_nitrogen.z_valence // 2
        nbands_factor = 2

        self.ctx.extra_parameters = {
            'SYSTEM': {
                'nbnd': int(nbands * nbands_factor),
            },
        }

    def extra_setup_for_fluorine_element(self):
        """Extra setup for fluorine element"""
        cif_file = get_standard_cif_filename_from_element('SiF4')
        self.ctx.structure = orm.CifData.get_or_create(
            cif_file, use_first=True)[0].get_structure(primitive_cell=True)

        # setting pseudos
        import_path = importlib_resources.path(
            'aiida_sssp_workflow.REF.UPFs', 'Si.pbe-n-rrkjus_psl.1.0.0.UPF')
        with import_path as pp_path, open(pp_path, 'rb') as stream:
            upf_silicon = UpfData(stream)
            self.ctx.pseudos['Si'] = upf_silicon

    def setup_code_parameters_from_protocol(self):
        """Input validation"""
        # pylint: disable=invalid-name, attribute-defined-outside-init

        # Read from protocol if parameters not set from inputs
        protocol_name = self.inputs.protocol.value
        protocol = self._get_protocol()[protocol_name]
        protocol = protocol['convergence']['cohesive_energy']
        self._DEGAUSS = protocol['degauss']
        self._OCCUPATIONS = protocol['occupations']
        self._BULK_SMEARING = protocol['bulk_smearing']
        self._ATOM_SMEARING = protocol['atom_smearing']
        self._CONV_THR = protocol['electron_conv_thr']
        self._KDISTANCE = protocol['kpoints_distance']
        self._VACUUM_LENGTH = protocol['vacuum_length']

        self._MAX_EVALUATE = protocol['max_evaluate']
        self._REFERENCE_ECUTWFC = protocol['reference_ecutwfc']

        self.ctx.vacuum_length = self._VACUUM_LENGTH

        self.ctx.max_evaluate = self._MAX_EVALUATE
        self.ctx.reference_ecutwfc = self._REFERENCE_ECUTWFC

        self.ctx.bulk_parameters = {
            'SYSTEM': {
                'degauss': self._DEGAUSS,
                'occupations': self._OCCUPATIONS,
                'smearing': self._BULK_SMEARING,
            },
            'ELECTRONS': {
                'conv_thr': self._CONV_THR,
            },
        }

        self.ctx.bulk_parameters = update_dict(self.ctx.bulk_parameters,
                                        self.ctx.extra_parameters)

        self.ctx.atom_parameters = {
            'SYSTEM': {
                'degauss': self._DEGAUSS,
                'occupations': self._OCCUPATIONS,
                'smearing': self._ATOM_SMEARING,
            },
            'ELECTRONS': {
                'conv_thr': self._CONV_THR,
            },
        }

        # set the ecutrho according to the type of pseudopotential
        # dual 4 for NC and 8 for all other type of PP.
        if self.ctx.pseudo_type in ['NC', 'SL']:
            dual = 4.0
        else:
            dual = 8.0

        if 'dual' in self.inputs:
            dual = self.inputs.dual

        self.ctx.dual = dual

        self.ctx.kpoints_distance = self._KDISTANCE

        self.report(
            f'The bulk parameters for convergence is: {self.ctx.bulk_parameters}'
        )
        self.report(
            f'The atom parameters for convergence is: {self.ctx.atom_parameters}'
        )

    def _get_inputs(self, ecutwfc, ecutrho):
        """
        get inputs for the evaluation CohesiveWorkChain by provide ecutwfc and ecutrho,
        all other parameters are fixed for the following steps
        """
        # yapf: disable
        inputs = {
            'code': self.inputs.code,
            'pseudos': self.ctx.pseudos,
            'structure': self.ctx.structure,
            'bulk_parameters': orm.Dict(dict=self.ctx.bulk_parameters),
            'atom_parameters': orm.Dict(dict=self.ctx.atom_parameters),
            'ecutwfc': orm.Float(ecutwfc),
            'ecutrho': orm.Float(ecutrho),
            'kpoints_distance': orm.Float(self.ctx.kpoints_distance),
            'vacuum_length': orm.Float(self.ctx.vacuum_length),
            'options': orm.Dict(dict=self.ctx.options),
            'parallelization': orm.Dict(dict=self.ctx.parallelization),
            'clean_workdir': orm.Bool(False),   # will leave the workdir clean to outer most wf
        }
        # yapf: enable

        return inputs

    def run_reference(self):
        """
        run on reference calculation
        """
        ecutwfc = self.ctx.reference_ecutwfc
        ecutrho = ecutwfc * self.ctx.dual
        inputs = self._get_inputs(ecutwfc=ecutwfc, ecutrho=ecutrho)

        running = self.submit(CohesiveEnergyWorkChain, **inputs)
        self.report(
            f'launching reference CohesiveEnergyWorkChain<{running.pk}>')

        return ToContext(reference=running)

    def run_samples(self):
        """
        run on all other evaluation sample points
        """
        workchain = self.ctx.reference

        if not workchain.is_finished_ok:
            self.report(
                f'PwBaseWorkChain pk={workchain.pk} for reference run is failed.'
            )
            return self.exit_codes.ERROR_SUB_PROCESS_FAILED.format(
                label='reference')

        for idx in range(self.ctx.max_evaluate):
            ecutwfc = self._ECUTWFC_LIST[idx]
            ecutrho = ecutwfc * self.ctx.dual
            inputs = self._get_inputs(ecutwfc=ecutwfc, ecutrho=ecutrho)

            running = self.submit(CohesiveEnergyWorkChain, **inputs)
            self.report(
                f'launching [{idx}] CohesiveEnergyWorkChain<{running.pk}>')

            self.to_context(children=append_(running))

    def helper_compare_result_extract_fun(self, sample_node, reference_node,
                                          **kwargs):
        """extract"""
        sample_output = sample_node.outputs.output_parameters
        reference_output = reference_node.outputs.output_parameters

        res = helper_cohesive_energy_difference(sample_output,
                                                reference_output).get_dict()

        return res

    def get_result_metadata(self):
        return {
            'absolute_unit': 'eV/atom',
            'relative_unit': '%',
        }

    def results(self):
        output_parameters = self.result_general_process()

        self.out('output_parameters', orm.Dict(dict=output_parameters).store())

# -*- coding: utf-8 -*-
"""
Convergence test on cohesive energy of a given pseudopotential
"""
import importlib_resources

from aiida.engine import append_, calcfunction, ToContext
from aiida import orm
from aiida.plugins import DataFactory

from aiida_sssp_workflow.utils import update_dict, \
    get_standard_cif_filename_from_element
from aiida_sssp_workflow.workflows.legacy_convergence._base import BaseLegacyWorkChain
from aiida_sssp_workflow.workflows.evaluate._cohesive_energy import CohesiveEnergyWorkChain

UpfData = DataFactory('pseudo.upf')


@calcfunction
def helper_cohesive_energy_difference(input_parameters: orm.Dict,
                                      ref_parameters: orm.Dict) -> orm.Dict:
    """calculate the cohesive energy difference from parameters"""
    res_energy = input_parameters['cohesive_energy_per_atom']
    ref_energy = ref_parameters['cohesive_energy_per_atom']
    absolute_diff = res_energy - ref_energy
    relative_diff = abs((res_energy - ref_energy) / ref_energy) * 100

    res = {
        'cohesive_energy_per_atom': res_energy,
        'absolute_diff': absolute_diff,
        'relative_diff': relative_diff,
        'absolute_unit': 'eV/atom',
        'relative_unit': '%'
    }

    return orm.Dict(dict=res)


class ConvergenceCohesiveEnergyWorkChain(BaseLegacyWorkChain):
    """WorkChain to converge test on cohisive energy of input structure"""
    # pylint: disable=too-many-instance-attributes

    @classmethod
    def define(cls, spec):
        super().define(spec)
        # yapf: disable
        spec.input('code', valid_type=orm.Code,
                    help='The `pw.x` code use for the `PwCalculation`.')
        # yapy: enable

    def init_setup(self):
        super().init_setup()
        self.ctx.extra_parameters = {}

    def extra_setup_for_rare_earth_element(self):
        """Extra setup for rare earth element"""
        import_path = importlib_resources.path('aiida_sssp_workflow.REF.UPFs',
                                               'N.pbe-n-radius_5.UPF')
        with import_path as pp_path, open(pp_path, 'rb') as stream:
            upf_nitrogen = UpfData(stream)
            self.ctx.pseudos['N'] = upf_nitrogen

        # In rare earth case, increase the initial number of bands,
        # otherwise the occupation will not fill up in the highest band
        # which always trigger the `PwBaseWorkChain` sanity check.
        nbands = self.inputs.pseudo.z_valence + upf_nitrogen.z_valence // 2
        nbands_factor = 2

        self.ctx.extra_parameters = {
            'SYSTEM': {
                'nbnd': int(nbands * nbands_factor),
            },
        }

    def extra_setup_for_fluorine_element(self):
        """Extra setup for fluorine element"""
        cif_file = get_standard_cif_filename_from_element('SiF4')
        self.ctx.structure = orm.CifData.get_or_create(
            cif_file, use_first=True)[0].get_structure(primitive_cell=True)

        # setting pseudos
        import_path = importlib_resources.path(
            'aiida_sssp_workflow.REF.UPFs', 'Si.pbe-n-rrkjus_psl.1.0.0.UPF')
        with import_path as pp_path, open(pp_path, 'rb') as stream:
            upf_silicon = UpfData(stream)
            self.ctx.pseudos['Si'] = upf_silicon

    def setup_code_parameters_from_protocol(self):
        """Input validation"""
        # pylint: disable=invalid-name, attribute-defined-outside-init

        # Read from protocol if parameters not set from inputs
        protocol_name = self.inputs.protocol.value
        protocol = self._get_protocol()[protocol_name]
        protocol = protocol['convergence']['cohesive_energy']
        self._DEGAUSS = protocol['degauss']
        self._OCCUPATIONS = protocol['occupations']
        self._BULK_SMEARING = protocol['bulk_smearing']
        self._ATOM_SMEARING = protocol['atom_smearing']
        self._CONV_THR = protocol['electron_conv_thr']
        self._KDISTANCE = protocol['kpoints_distance']
        self._VACUUM_LENGTH = protocol['vacuum_length']

        self._MAX_EVALUATE = protocol['max_evaluate']
        self._REFERENCE_ECUTWFC = protocol['reference_ecutwfc']

        self.ctx.vacuum_length = self._VACUUM_LENGTH

        self.ctx.max_evaluate = self._MAX_EVALUATE
        self.ctx.reference_ecutwfc = self._REFERENCE_ECUTWFC

        self.ctx.bulk_parameters = {
            'SYSTEM': {
                'degauss': self._DEGAUSS,
                'occupations': self._OCCUPATIONS,
                'smearing': self._BULK_SMEARING,
            },
            'ELECTRONS': {
                'conv_thr': self._CONV_THR,
            },
        }

        self.ctx.bulk_parameters = update_dict(self.ctx.bulk_parameters,
                                        self.ctx.extra_parameters)

        self.ctx.atom_parameters = {
            'SYSTEM': {
                'degauss': self._DEGAUSS,
                'occupations': self._OCCUPATIONS,
                'smearing': self._ATOM_SMEARING,
            },
            'ELECTRONS': {
                'conv_thr': self._CONV_THR,
            },
        }

        # set the ecutrho according to the type of pseudopotential
        # dual 4 for NC and 8 for all other type of PP.
        if self.ctx.pseudo_type in ['NC', 'SL']:
            dual = 4.0
        else:
            dual = 8.0

        if 'dual' in self.inputs:
            dual = self.inputs.dual

        self.ctx.dual = dual

        self.ctx.kpoints_distance = self._KDISTANCE

        self.report(
            f'The bulk parameters for convergence is: {self.ctx.bulk_parameters}'
        )
        self.report(
            f'The atom parameters for convergence is: {self.ctx.atom_parameters}'
        )

    def _get_inputs(self, ecutwfc, ecutrho):
        """
        get inputs for the evaluation CohesiveWorkChain by provide ecutwfc and ecutrho,
        all other parameters are fixed for the following steps
        """
        # yapf: disable
        inputs = {
            'code': self.inputs.code,
            'pseudos': self.ctx.pseudos,
            'structure': self.ctx.structure,
            'bulk_parameters': orm.Dict(dict=self.ctx.bulk_parameters),
            'atom_parameters': orm.Dict(dict=self.ctx.atom_parameters),
            'ecutwfc': orm.Float(ecutwfc),
            'ecutrho': orm.Float(ecutrho),
            'kpoints_distance': orm.Float(self.ctx.kpoints_distance),
            'vacuum_length': orm.Float(self.ctx.vacuum_length),
            'options': orm.Dict(dict=self.ctx.options),
            'parallelization': orm.Dict(dict=self.ctx.parallelization),
            'clean_workdir': orm.Bool(False),   # will leave the workdir clean to outer most wf
        }
        # yapf: enable

        return inputs

    def run_reference(self):
        """
        run on reference calculation
        """
        ecutwfc = self.ctx.reference_ecutwfc
        ecutrho = ecutwfc * self.ctx.dual
        inputs = self._get_inputs(ecutwfc=ecutwfc, ecutrho=ecutrho)

        running = self.submit(CohesiveEnergyWorkChain, **inputs)
        self.report(
            f'launching reference CohesiveEnergyWorkChain<{running.pk}>')

        return ToContext(reference=running)

    def run_samples(self):
        """
        run on all other evaluation sample points
        """
        workchain = self.ctx.reference

        if not workchain.is_finished_ok:
            self.report(
                f'PwBaseWorkChain pk={workchain.pk} for reference run is failed.'
            )
            return self.exit_codes.ERROR_SUB_PROCESS_FAILED.format(
                label='reference')

        for idx in range(self.ctx.max_evaluate):
            ecutwfc = self._ECUTWFC_LIST[idx]
            ecutrho = ecutwfc * self.ctx.dual
            inputs = self._get_inputs(ecutwfc=ecutwfc, ecutrho=ecutrho)

            running = self.submit(CohesiveEnergyWorkChain, **inputs)
            self.report(
                f'launching [{idx}] CohesiveEnergyWorkChain<{running.pk}>')

            self.to_context(children=append_(running))

    def helper_compare_result_extract_fun(self, sample_node, reference_node,
                                          **kwargs):
        """extract"""
        sample_output = sample_node.outputs.output_parameters
        reference_output = reference_node.outputs.output_parameters

        res = helper_cohesive_energy_difference(sample_output,
                                                reference_output).get_dict()

        return res

    def get_result_metadata(self):
        return {
            'absolute_unit': 'eV/atom',
            'relative_unit': '%',
        }

    def results(self):
        output_parameters = self.result_general_process()

        self.out('output_parameters', orm.Dict(dict=output_parameters).store())

# -*- coding: utf-8 -*- Convergence test on cohesive energy of a given pseudopotential calculate the cohesive energy difference from parameters WorkChain to converge test on cohisive energy of input structure # pylint: disable=too-many-instance-attributes # yapf: disable # yapy: enable Extra setup for rare earth element # In rare earth case, increase the initial number of bands, # otherwise the occupation will not fill up in the highest band # which always trigger the `PwBaseWorkChain` sanity check. Extra setup for fluorine element # setting pseudos Input validation # pylint: disable=invalid-name, attribute-defined-outside-init # Read from protocol if parameters not set from inputs # set the ecutrho according to the type of pseudopotential # dual 4 for NC and 8 for all other type of PP. get inputs for the evaluation CohesiveWorkChain by provide ecutwfc and ecutrho,         all other parameters are fixed for the following steps # yapf: disable # will leave the workdir clean to outer most wf # yapf: enable run on reference calculation run on all other evaluation sample points extract