def define(cls, spec):
super(SiestaBaseWorkChain, cls).define(spec)
spec.input('code', valid_type=Code)
spec.input('structure', valid_type=StructureData)
spec.input_group('pseudos', required=False)
spec.input('pseudo_family', valid_type=Str, required=False)
spec.input('parent_folder', valid_type=RemoteData, required=False)
spec.input('kpoints', valid_type=KpointsData)
spec.input('bandskpoints', valid_type=KpointsData, required=False)
spec.input('parameters', valid_type=ParameterData)
spec.input('basis', valid_type=ParameterData)
spec.input('settings', valid_type=ParameterData)
spec.input('options', valid_type=ParameterData)
spec.input('clean_workdir', valid_type=Bool, default=Bool(False))
spec.input('max_iterations', valid_type=Int, default=Int(10))
spec.outline(
cls.setup,
cls.validate_pseudo_potentials,
while_(cls.should_run_siesta)(
cls.run_siesta,
cls.inspect_siesta,
),
cls.run_results,
)
spec.dynamic_output()
def define(cls, spec):
super(fleur_convergence, cls).define(spec)
spec.input("wf_parameters",
valid_type=ParameterData,
required=False,
default=ParameterData(
dict={
'fleur_runmax': 4,
'density_criterion': 0.00002,
'energy_criterion': 0.002,
'converge_density': True,
'converge_energy': False,
'reuse': True
}))
spec.input("structure", valid_type=StructureData, required=False)
spec.input("calc_parameters", valid_type=ParameterData, required=False)
#spec.input("settings", valid_type=ParameterData, required=False)
spec.input("fleurinp", valid_type=FleurInpData, required=False)
spec.input("remote_data", valid_type=RemoteData, required=False)
spec.input("inpgen", valid_type=Code, required=False)
spec.input("fleur", valid_type=Code, required=True)
spec.outline(cls.start,
if_(cls.validate_input)(cls.run_fleurinpgen),
cls.run_fleur, cls.get_res,
while_(cls.condition)(cls.run_fleur,
cls.get_res), cls.return_results)
def define(cls, spec):
super(EquationOfState2, cls).define(spec)
spec.input("structure", valid_type=StructureData)
spec.input("code", valid_type=BaseType)
spec.input("pseudo_family", valid_type=BaseType)
spec.outline(cls.init,
while_(cls.not_finished)(cls.run_pw, cls.print_result))
def define(cls, spec):
super(RaspaConvergeWorkChain, cls).define(spec)
spec.input('code', valid_type=Code)
spec.input('structure', valid_type=CifData)
spec.input("parameters", valid_type=ParameterData)
spec.input('retrieved_parent_folder',
valid_type=FolderData,
default=None,
required=False)
spec.input('block_component_0',
valid_type=SinglefileData,
default=None,
required=False)
spec.input("_options", valid_type=dict, default=default_options)
spec.outline(
cls.setup,
while_(cls.should_run_calculation)(
cls.prepare_calculation,
cls.run_calculation,
cls.inspect_calculation,
),
cls.return_results,
)
spec.output('retrieved_parent_folder', valid_type=FolderData)
spec.output('component_0', valid_type=ParameterData)
spec.output('output_parameters', valid_type=ParameterData)
def define(cls, spec):
super(PwBaseWorkChain, cls).define(spec)
spec.input('code', valid_type=Code)
spec.input('structure', valid_type=StructureData)
spec.input('kpoints', valid_type=KpointsData)
spec.input('parameters', valid_type=ParameterData)
spec.input_group('pseudos', required=False)
spec.input('pseudo_family', valid_type=Str, required=False)
spec.input('parent_folder', valid_type=RemoteData, required=False)
spec.input('vdw_table', valid_type=SinglefileData, required=False)
spec.input('settings', valid_type=ParameterData, required=False)
spec.input('options', valid_type=ParameterData, required=False)
spec.input('automatic_parallelization', valid_type=ParameterData, required=False)
spec.outline(
cls.setup,
cls.validate_inputs,
if_(cls.should_run_init)(
cls.validate_init_inputs,
cls.run_init,
cls.inspect_init,
),
while_(cls.should_run_calculation)(
cls.prepare_calculation,
cls.run_calculation,
cls.inspect_calculation,
),
cls.results,
)
spec.output('output_array', valid_type=ArrayData, required=False)
spec.output('output_band', valid_type=BandsData, required=False)
spec.output('output_structure', valid_type=StructureData, required=False)
spec.output('output_parameters', valid_type=ParameterData)
spec.output('remote_folder', valid_type=RemoteData)
spec.output('retrieved', valid_type=FolderData)
def define(cls, spec):
"""Workflow input parameters and the spec definition
This function has a list of inputs that this workflow accepts, as well as the
high level workflow iteration logic
Keyword arguments:
precode -- the P2Y code (required)
yambocode -- the yambp code (required)
calculation_set -- scheduler settings (required)
settings -- code settings (required)
parent_folder -- parent NSCF/P2Y/YAMBO calculation (required)
parameters -- yambo parameter (required)
restart_options -- the P2Y code (optional)
"""
super(YamboRestartWf, cls).define(spec)
spec.input("precode", valid_type=Str)
spec.input("yambocode", valid_type=Str)
spec.input("calculation_set", valid_type=ParameterData)
spec.input("settings", valid_type=ParameterData)
spec.input("parent_folder", valid_type=RemoteData)
spec.input("parameters", valid_type=ParameterData)
spec.input("restart_options", valid_type=ParameterData, required=False)
spec.outline(
cls.yambobegin,
while_(cls.yambo_should_restart)(
cls.yambo_restart,
cls.interstep,
), cls.report_wf)
spec.dynamic_output()
def define(cls, spec):
super(HpBaseWorkChain, cls).define(spec)
spec.input('code', valid_type=Code)
spec.input('qpoints', valid_type=KpointsData)
spec.input('parent_calculation',
valid_type=PwCalculation,
required=False)
spec.input('parent_folder',
valid_type=(FolderData, RemoteData),
required=False)
spec.input('parameters', valid_type=ParameterData, required=False)
spec.input('settings', valid_type=ParameterData, required=False)
spec.input('options', valid_type=ParameterData, required=False)
spec.input('only_initialization', valid_type=Bool, default=Bool(False))
spec.outline(
cls.setup,
cls.validate_inputs,
while_(cls.should_run_calculation)(
cls.run_calculation,
cls.inspect_calculation,
),
cls.results,
)
spec.output('output_parameters', valid_type=ParameterData)
spec.output('retrieved', valid_type=FolderData)
spec.output('matrices', valid_type=ArrayData, required=False)
spec.output('hubbard', valid_type=ParameterData, required=False)
spec.output('chi', valid_type=ArrayData, required=False)
def define(cls, spec):
"""
Defines the outline of the workflow.
"""
# Take input of the workflow or use defaults defined above
super(kkr_startpot_wc, cls).define(spec)
spec.input("wf_parameters",
valid_type=ParameterData,
required=False,
default=ParameterData(dict=cls._wf_default))
spec.input("structure", valid_type=StructureData, required=True)
spec.input("kkr", valid_type=Code, required=True)
spec.input("voronoi", valid_type=Code, required=True)
spec.input("calc_parameters", valid_type=ParameterData, required=False)
# Here the structure of the workflow is defined
spec.outline(
# initialize workflow and check inputs
cls.start,
# check if another iteration is done (in case of either voro_ok, doscheck_ok is False)
while_(cls.do_iteration_check)(
# run voronoi calculation
cls.run_voronoi,
# check voronoi output (also sets ctx.voro_ok)
if_(cls.check_voronoi)(
# create starting DOS using dos sub-workflow
cls.get_dos,
# perform some checks and set ctx.doscheck_ok accordingly
cls.check_dos)),
# collect results and return
cls.return_results)
def define(cls, spec):
super(Cp2kCellOptWorkChain, cls).define(spec)
# specify the inputs of the workchain
spec.input('code', valid_type=Code)
spec.input('structure', valid_type=StructureData)
spec.input("parameters", valid_type=ParameterData, default=empty_pd)
spec.input("_options",
valid_type=dict,
default=deepcopy(default_options))
spec.input('parent_folder',
valid_type=RemoteData,
default=None,
required=False)
# specify the chain of calculations
spec.outline(
cls.setup,
cls.validate_inputs,
while_(cls.should_run_calculation)(
cls.prepare_calculation,
cls.run_calculation,
cls.inspect_calculation,
),
cls.return_results,
)
# specify the outputs of the workchain
spec.output('input_parameters', valid_type=ParameterData)
spec.output('output_structure', valid_type=StructureData)
spec.output('output_parameters', valid_type=ParameterData)
spec.output('remote_folder', valid_type=RemoteData)
def define(cls, spec):
super(SelfConsistentHubbardWorkChain, cls).define(spec)
spec.input('structure', valid_type=StructureData)
spec.input('hubbard_u', valid_type=ParameterData)
spec.input('tolerance', valid_type=Float, default=Float(0.1))
spec.input('max_iterations', valid_type=Int, default=Int(5))
spec.input('is_insulator', valid_type=Bool, required=False)
spec.input('meta_convergence', valid_type=Bool, default=Bool(False))
spec.expose_inputs(PwBaseWorkChain,
namespace='scf',
exclude=('structure'))
spec.expose_inputs(HpWorkChain,
namespace='hp',
exclude=('parent_calculation'))
spec.outline(
cls.setup,
cls.validate_inputs,
if_(cls.should_run_recon)(
cls.run_recon,
cls.inspect_recon,
),
while_(cls.should_run_iteration)(
if_(cls.should_run_relax)(
cls.run_relax,
cls.inspect_relax,
),
if_(cls.is_metal)(cls.run_scf_smearing).elif_(cls.is_magnetic)(
cls.run_scf_smearing,
cls.run_scf_fixed_magnetic).else_(cls.run_scf_fixed),
cls.run_hp,
cls.inspect_hp,
),
cls.run_results,
)
def define(cls, spec):
super(Cp2kDftBaseWorkChain, cls).define(spec)
spec.input('code', valid_type=Code)
spec.input('structure', valid_type=StructureData)
spec.input("parameters",
valid_type=ParameterData,
default=ParameterData(dict={}))
spec.input("options",
valid_type=ParameterData,
default=ParameterData(dict=default_options))
spec.input('parent_folder',
valid_type=RemoteData,
default=None,
required=False)
spec.input('_guess_multiplisity', valid_type=bool, default=False)
spec.outline(
cls.setup,
while_(cls.should_run_calculation)(
cls.prepare_calculation,
cls.run_calculation,
cls.inspect_calculation,
),
cls.return_results,
)
spec.output('output_structure',
valid_type=StructureData,
required=False)
spec.output('output_parameters', valid_type=ParameterData)
spec.output('remote_folder', valid_type=RemoteData)
def define(cls, spec):
"""Workfunction definition
Provides a thin wrapper around the aiida_quantumespresso PwBaseWorkChain, so yambo workflows
can be ignorant about the details of running a PW calculation.
"""
super(PwRestartWf, cls).define(spec)
spec.input("codename", valid_type=BaseType)
spec.input("restart_options", valid_type=ParameterData, required=False)
spec.input("pseudo_family", valid_type=Str)
spec.input("calculation_set", valid_type=ParameterData
) # custom_scheduler_commands, resources,...
spec.input("calculation_set_nscf",
valid_type=ParameterData,
required=False) # custom_scheduler_commands, resources,...
spec.input("settings", valid_type=ParameterData)
spec.input("settings_nscf", valid_type=ParameterData, required=False)
spec.input("structure", valid_type=StructureData)
spec.input("kpoints", valid_type=KpointsData)
spec.input("kpoints_nscf", valid_type=KpointsData, required=False)
spec.input("gamma", valid_type=Bool, default=Bool(0), required=False)
spec.input("parameters", valid_type=ParameterData)
spec.input("parameters_nscf", valid_type=ParameterData, required=False)
spec.input("parent_folder", valid_type=RemoteData, required=False)
spec.outline(cls.pwbegin,
while_(cls.pw_should_continue)(cls.pw_continue, ),
cls.report_wf)
spec.dynamic_output()
def define(cls, spec):
super(GCMCMD2, cls).define(spec)
# structure, adsorbant, pressures
spec.input('structure', valid_type=CifData)
spec.input("pressure", valid_type=Float, required=True)
spec.input("number_runs", valid_type=Float, default=Float(1))
spec.input("number_cycles_lower", valid_type=Float, default=Float(1))
spec.input("number_cycles_upper",
valid_type=Float,
default=Float(100000))
# zeopp
spec.input('zeopp_code', valid_type=Code)
spec.input("_zeopp_options",
valid_type=dict,
default=None,
required=False)
spec.input("zeopp_probe_radius", valid_type=Float)
spec.input("zeopp_atomic_radii",
valid_type=SinglefileData,
default=None,
required=False)
# raspa
spec.input("raspa_code", valid_type=Code)
spec.input("raspa_parameters_gcmc", valid_type=ParameterData)
spec.input("raspa_parameters_md", valid_type=ParameterData)
spec.input("raspa_parameters_gcmc_0", valid_type=ParameterData)
spec.input("_raspa_options",
valid_type=dict,
default=None,
required=False)
# settings
spec.input("_usecharges",
valid_type=bool,
default=True,
required=False)
# workflow
spec.outline(
cls.init,
cls.run_zeopp, # computes volpo and block pockets
cls.init_raspa_calc, # assign HeliumVoidFraction=POAV
cls.run_first_gcmc, # first GCMC is longer and with intialization
cls.
parse_loading_raspa, # then move to loop in which one cycles between MD and MC
while_(cls.should_run_loading_raspa)(
cls.run_md,
cls.parse_loading_raspa,
cls.
run_loading_raspa, # for each run, recover the last snapshot of the previous and run GCMC
cls.parse_loading_raspa,
),
cls.return_results,
)
spec.dynamic_output()
def define(cls, spec):
"""
convergence_parameters = {'variable_to_converge':'bands' or 'W_cutoff' or 'kpoints' or 'FFT_cutoff',
'start_value': 10,
'step': 5,
'max_value':100,
'conv_tol': 0.1,
'conv_window': 3 (optional),
'loop_length': 4 (optional),
}
"""
super(YamboConvergenceWorkflow, cls).define(spec)
spec.input("precode", valid_type=BaseType)
spec.input("pwcode", valid_type=BaseType, required=False)
spec.input("yambocode", valid_type=BaseType)
spec.input("pseudo", valid_type=BaseType, required=True)
spec.input("calculation_set_pw",
valid_type=ParameterData,
required=False)
spec.input("calculation_set_p2y",
valid_type=ParameterData,
required=False)
spec.input("calculation_set", valid_type=ParameterData)
spec.input("parent_scf_folder", valid_type=RemoteData, required=False)
spec.input("settings_p2y",
valid_type=ParameterData,
required=False,
default=p2y_default_settings())
spec.input("settings",
valid_type=ParameterData,
required=False,
default=yambo_default_settings())
spec.input("structure", valid_type=StructureData, required=False)
spec.input("parent_nscf_folder", valid_type=RemoteData, required=False)
spec.input("parameters_p2y",
valid_type=ParameterData,
required=False,
default=set_default_qp_param())
spec.input("parameters", valid_type=ParameterData, required=False)
#spec.input("converge_parameters", valid_type=List)
#spec.input("starting_points", valid_type=List,required=False,default=List() )
#spec.input("default_step_size", valid_type=ParameterData,required=False,
# default=DataFactory('parameter')(dict=default_step_size))
spec.input("convergence_parameters",
valid_type=ParameterData,
required=True)
#spec.input("threshold", valid_type=Float, required=False, default=Float(0.1))
spec.outline(
cls.start, cls.iterate,
while_(cls.is_not_converged)(
cls.run_next_update,
cls.iterate,
), cls.report_wf)
spec.dynamic_output()
def define(cls, spec):
super(OutlineWorkChain, cls).define(spec)
spec.input('a', valid_type=Int)
spec.outline(
cls.setup,
while_(cls.not_finished)(if_(cls.if_multiple_of_three_and_five)(
cls.report_fizz_buzz).elif_(cls.if_multiple_of_five)(
cls.report_buzz).elif_(cls.if_multiple_of_three)(
cls.report_fizz).else_(cls.report_number),
cls.decrement))
def define(cls, spec):
super(TheWorkflow, cls).define(spec)
spec.input("element", valid_type=Str)
spec.outline(
cls.init, cls.set_flow,
while_(cls.not_finished)(
cls.run_ape,
cls.runEos,
cls.res_on_variable,
), cls.return_res)
spec.dynamic_output()
def define(cls, spec):
super(Wf, cls).define(spec)
spec.input("value")
spec.input("n")
spec.dynamic_output()
spec.outline(
cls.s1,
if_(cls.isA)(cls.s2).elif_(cls.isB)(cls.s3).else_(cls.s4),
cls.s5,
while_(cls.ltN)(cls.s6),
)
def create_outline(cls):
outline = (
cls._initial_setup,
cls._validate_pseudo_potentials,
cls.should_setup,
while_(cls.ready)(
*cls.run_scf(cls.decrement)
),
cls._scf_results
)
return(outline)
def create_outline(cls):
outline = (
cls._initial_setup,
cls._validate_pseudo_potentials,
cls._scf_reset,
while_(cls._should_run_scf)(
cls._run_scf_cycle,
cls._inspect_scf_cycle,
),
cls._scf_results,
)
return (outline)
def define(cls, spec):
super(Isotherm, cls).define(spec)
# structure, adsorbant, pressures
spec.input('structure', valid_type=CifData)
spec.input("probe_radius", valid_type=Float)
spec.input("pressures", valid_type=ArrayData)
# zeopp
spec.input('zeopp_code', valid_type=Code)
spec.input("_zeopp_options",
valid_type=dict,
default=None,
required=False)
# raspa
spec.input("raspa_code", valid_type=Code)
spec.input("raspa_parameters", valid_type=ParameterData)
spec.input("_raspa_options",
valid_type=dict,
default=None,
required=False)
# settings
spec.input("_interactive",
valid_type=bool,
default=False,
required=False)
spec.input("_usecharges",
valid_type=bool,
default=False,
required=False)
# workflow
spec.outline(
cls.
init, #read pressures, switch on cif charges if _usecharges=True
cls.
run_block_zeopp, #computes sa, vol, povol, res, e chan, block pockets
cls.init_raspa_calc, #assign HeliumVoidFraction=POAV and UnitCells
cls.
run_henry_raspa, #NumberOfInitializationCycles=0, remove ExternalPressure, WidomProbability=1
while_(cls.should_run_loading_raspa)(
cls.
run_loading_raspa, #for each P, recover the last snapshoot of the previous and run GCMC
cls.parse_loading_raspa,
),
cls.return_results,
)
# TODO: once the workflow is ready, explicitely specify the outputs
spec.dynamic_output()
def define(cls, spec):
"""
Workfunction definition
"""
super(PressureConvergence, cls).define(spec)
spec.input("structure", valid_type=StructureData)
spec.input("volume_tolerance",
valid_type=Float) #, default=Float(0.1))
spec.input("code", valid_type=Str)
spec.input("pseudo_family", valid_type=Str)
spec.outline(cls.setup, cls.put_step0_in_ctx, cls.move_next_step,
while_(cls.not_converged)(cls.move_next_step, ),
cls.finish)
def define(cls, spec):
"""
Workfunction definition
"""
spec.input("structure", valid_type=StructureData)
spec.input("volume_tolerance",
valid_type=NumericType) # , default=Float(0.1))
spec.input("code", valid_type=BaseType)
spec.input("pseudo_family", valid_type=BaseType)
spec.outline(cls.init, cls.put_step0_in_ctx, cls.move_next_step,
while_(cls.not_converged)(cls.move_next_step, ),
cls.report)
spec.dynamic_output()
def define(cls, spec):
super(FTGeoOptWorkChain, cls).define(spec)
spec.input("cp2k_code", valid_type=Code)
spec.input("structure", valid_type=StructureData)
spec.input("num_machines", valid_type=Int, default=Int(1))
spec.input("wavefunction", valid_type=Str, default=Str(''))
spec.input("fixed_atoms", valid_type=Str, default=Str(''))
spec.outline(
cls.run_geopt,
while_(cls.not_converged)(cls.run_geopt_again),
)
spec.dynamic_output()
def define(cls, spec):
super(EnergyWorkChain, cls).define(spec)
spec.input("cp2k_code", valid_type=Code)
spec.input("structure", valid_type=StructureData)
spec.input("num_machines", valid_type=Int, default=Int(1))
spec.input("wavefunction", valid_type=Str, default=Str(''))
spec.input("gasphase", valid_type=Bool, default=Bool(False))
spec.outline(
cls.run_ene,
while_(cls.not_converged)(cls.run_ene_again),
)
spec.dynamic_output()
def define(cls, spec):
super(ResubmitGCMC, cls).define(spec)
# structure, adsorbant, pressures
spec.input('structure', valid_type=CifData)
spec.input("zeopp_probe_radius", valid_type=Float)
spec.input("pressure", valid_type=Float)
spec.input("number_runs", valid_type=Float)
# zeopp
spec.input('zeopp_code', valid_type=Code)
spec.input("_zeopp_options",
valid_type=dict,
default=None,
required=False)
spec.input("zeopp_atomic_radii",
valid_type=SinglefileData,
default=None,
required=False)
# raspa
spec.input("raspa_code", valid_type=Code)
spec.input("raspa_parameters_gcmc", valid_type=ParameterData)
spec.input("raspa_parameters_gcmc_0", valid_type=ParameterData)
spec.input("_raspa_options",
valid_type=dict,
default=None,
required=False)
# settings
spec.input("_usecharges",
valid_type=bool,
default=True,
required=False)
# workflow
spec.outline(
cls.init,
cls.run_zeopp, # computes volpo and block pockets
cls.init_raspa_calc, # assign HeliumVoidFraction=POAV
cls.run_first_gcmc,
cls.parse_loading_raspa,
while_(cls.should_run_loading_raspa)(
cls.
run_loading_raspa, # for each run, recover the last snapshot of the previous and run GCMC
cls.parse_loading_raspa,
),
cls.return_results,
)
spec.dynamic_output()
def define(cls, spec):
super(DFTGeoOptWorkChain, cls).define(spec)
spec.input("cp2k_code", valid_type=Code)
spec.input("structure", valid_type=StructureData)
spec.input("max_force", valid_type=Float, default=Float(0.001))
spec.input("vdw_switch", valid_type=Bool, default=Bool(False))
spec.input("mgrid_cutoff", valid_type=Int, default=Int(600))
spec.input("fixed_atoms", valid_type=Str, default=Str(''))
spec.outline(
cls.run_geopt,
while_(cls.not_converged)(cls.run_geopt_again),
)
spec.dynamic_output()
def define(cls, spec):
super(ReplicaWorkchain, cls).define(spec)
spec.input("cp2k_code", valid_type=Code)
spec.input("structure", valid_type=StructureData)
spec.input("num_machines", valid_type=Int, default=Int(54))
spec.input("replica_name", valid_type=Str)
spec.input("cell", valid_type=Str, default=Str(''))
spec.input("fixed_atoms", valid_type=Str, default=Str(''))
spec.input("colvar_targets", valid_type=Str)
spec.input("target_unit", valid_type=Str)
spec.input("spring", valid_type=Float, default=Float(75.0))
spec.input("spring_unit", valid_type=Str)
spec.input("subsys_colvar", valid_type=ParameterData)
spec.input("calc_type", valid_type=Str)
spec.outline(
cls.init,
while_(cls.next_replica)(cls.generate_replica,
while_(cls.not_converged)(
cls.generate_replica),
cls.store_replica))
spec.dynamic_output()
def define(cls, spec):
super(VaspBaseWf, cls).define(spec)
spec.input('code', valid_type=Code)
spec.input('structure',
valid_type=(get_data_class('structure'),
get_data_class('cif')))
spec.input('kpoints', valid_type=get_data_class('array.kpoints'))
spec.input('potcar_family', valid_type=get_data_class('str'))
spec.input('potcar_mapping', valid_type=get_data_class('parameter'))
spec.input('incar', valid_type=get_data_class('parameter'))
spec.input('wavecar',
valid_type=get_data_class('vasp.wavefun'),
required=False)
spec.input('chgcar',
valid_type=get_data_class('vasp.chargedensity'),
required=False)
spec.input('settings',
valid_type=get_data_class('parameter'),
required=False)
spec.input('options', valid_type=get_data_class('parameter'))
spec.outline(
cls.setup,
cls.validate_inputs,
while_(cls.should_run_calculation)(
cls.prepare_calculation,
cls.run_calculation,
cls.inspect_calculation
),
cls.results
) ## yapf: disable
spec.output('output_parameters',
valid_type=get_data_class('parameter'))
spec.output('remote_folder', valid_type=get_data_class('remote'))
spec.output('retrieved', valid_type=get_data_class('folder'))
spec.output('output_band',
valid_type=get_data_class('array.bands'),
required=False)
spec.output('output_structure',
valid_type=get_data_class('structure'),
required=False)
spec.output('output_kpoints',
valid_type=get_data_class('array.kpoints'),
required=False)
def define(cls, spec):
super(Q2rBaseWorkChain, cls).define(spec)
spec.input('code', valid_type=Code)
spec.input('parent_folder', valid_type=FolderData)
spec.input('parameters', valid_type=ParameterData, required=False)
spec.input('settings', valid_type=ParameterData, required=False)
spec.input('options', valid_type=ParameterData, required=False)
spec.outline(
cls.setup,
cls.validate_inputs,
while_(cls.should_run_calculation)(
cls.run_calculation,
cls.inspect_calculation,
),
cls.results,
)
spec.output('force_constants', valid_type=ForceconstantsData)
spec.output('remote_folder', valid_type=RemoteData)
def define(cls, spec):
"""
Workfunction definition
"""
super(YamboRestartWf, cls).define(spec)
spec.input("precode", valid_type=Str)
spec.input("yambocode", valid_type=Str)
spec.input("calculation_set", valid_type=ParameterData)
spec.input("settings", valid_type=ParameterData)
spec.input("parent_folder", valid_type=RemoteData)
spec.input("parameters", valid_type=ParameterData)
spec.input("restart_options", valid_type=ParameterData, required=False)
spec.outline(
cls.yambobegin,
while_(cls.yambo_should_restart)(
cls.yambo_restart,
cls.interstep,
), cls.report_wf)
spec.dynamic_output()
