aiida_crystal17.workflows.crystal_props package

Submodules

aiida_crystal17.workflows.crystal_props.cry_doss module

class aiida_crystal17.workflows.crystal_props.cry_doss.CryPropertiesWorkChain(inputs=None, logger=None, runner=None, enable_persistence=True)

Bases: aiida.engine.processes.workchains.workchain.WorkChain

a WorkChain to compute properties of a structure, using CRYSTAL

A RemoteData node should be supplied that was created by a previous CryMainCalculation. If the remote folder no longer exists or does not contain the wavefunction file (usually fort.9 or designated by inputs.doss.metadata.options.input_wf_name), the previous calculations inputs/outputs will be used to run an SCF calculation first.

Currently this work chain is only set up to run a DOSS calculation, but in the future it would be intended to run a selection of property calculations.

Construct a WorkChain instance.

Construct the instance only if it is a sub class of WorkChain, otherwise raise InvalidOperation.

Parameters

• inputs (dict) – work chain inputs

• logger (logging.Logger) – aiida logger

• runner – work chain runner

• enable_persistence (bool) – whether to persist this work chain

Type

aiida.engine.runners.Runner

check_doss_calculation()

check_remote_folder()

check that the remote folder contains the wavefunction file

check_scf_calculation()

classmethod define(spec)

on_terminated()

Clean the working directories of all child calculations if clean_workdir=True in the inputs.

submit_doss_calculation()

submit_scf_calculation()

Create and submit an SCF calculation, created from the previous calculations inputs (and output structure if present). Checks are made that the previous calculation was successful

Module contents