aiida_crystal17.calculations package

Submodules

aiida_crystal17.calculations.cry_abstract module

Plugin to create a CRYSTAL17 output file from a supplied input file.

class aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation(*args, **kwargs)

Bases: aiida.engine.processes.calcjobs.calcjob.CalcJob

AiiDA calculation plugin to run the runcry17 executable, Subclasses must at least specify input nodes, and implement a prepare_for_submission method

Construct a CalcJob instance.

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

See documentation of aiida.engine.Process.

create_calc_info(tempfolder, local_copy_list=None, remote_copy_list=None, remote_symlink_list=None, retrieve_list=None, retrieve_temporary_list=None)

Prepare CalcInfo object for aiida, to describe how the computation will be executed and recovered

classmethod define(spec)

link_output_results = 'results'

link_output_structure = 'structure'

link_output_symmetry = 'symmetry'

aiida_crystal17.calculations.cry_basic module

Plugin to create a CRYSTAL17 output file from a supplied input file.

class aiida_crystal17.calculations.cry_basic.CryBasicCalculation(*args, **kwargs)

Bases: aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation

AiiDA calculation plugin to run the runcry17 executable, by supplying a normal .d12 input file and (optional) .gui file

Construct a CalcJob instance.

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

See documentation of aiida.engine.Process.

classmethod define(spec)

prepare_for_submission(tempfolder)

This is the routine to be called when you want to create the input files and related stuff with a plugin.

Parameters

tempfolder – an aiida.common.folders.Folder subclass where the plugin should put all its files.

aiida_crystal17.calculations.cry_doss module

class aiida_crystal17.calculations.cry_doss.CryDossCalculation(*args, **kwargs)

Bases: aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation

AiiDA calculation plugin to run the runprop17 executable, for DOSS calculations.

Construct a CalcJob instance.

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

See documentation of aiida.engine.Process.

classmethod define(spec)

prepare_for_submission(tempfolder)

This is the routine to be called when you want to create the input files and related stuff with a plugin.

Parameters

tempfolder – an aiida.common.folders.Folder subclass where the plugin should put all its files.

aiida_crystal17.calculations.cry_fermi module

class aiida_crystal17.calculations.cry_fermi.CryFermiCalculation(*args, **kwargs)

Bases: aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation

AiiDA calculation plugin to run the runprop17 executable, for NEWK calculations (to return the fermi energy)

Construct a CalcJob instance.

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

See documentation of aiida.engine.Process.

classmethod define(spec)

prepare_for_submission(tempfolder)

This is the routine to be called when you want to create the input files and related stuff with a plugin.

Parameters

tempfolder – an aiida.common.folders.Folder subclass where the plugin should put all its files.

aiida_crystal17.calculations.cry_main module

Plugin to create a CRYSTAL17 output file, from input files created via data nodes

class aiida_crystal17.calculations.cry_main.CryMainCalculation(*args, **kwargs)

Bases: aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation

AiiDA calculation plugin to run the runcry17 executable, by supplying aiida nodes, with data sufficient to create the .d12 input file and .gui file

Construct a CalcJob instance.

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

See documentation of aiida.engine.Process.

classmethod create_builder(parameters, structure, bases, symmetry=None, kinds=None, code=None, metadata=None, unflatten=False)

prepare and validate the inputs to the calculation, and return a builder pre-populated with the calculation inputs

Parameters

• parameters (dict or CryInputParamsData) – input parameters to create the input .d12 file

• structure (aiida.StructureData) – the structure node

• bases (str or dict) – string of the BasisSetFamily to use, or dict mapping {<symbol>: <BasisSetData>}

• symmetry (SymmetryData or None) – giving symmetry operations, etc

• metadata (dict) – the computation metadata, e.g. {“options”: {“resources”: {“num_machines”: 1, “num_mpiprocs_per_machine”: 1}}}

• unflatten (bool) – whether to unflatten the input parameters dictionary

Returns

Return type

aiida.engine.processes.ProcessBuilder

classmethod define(spec)

prepare_for_submission(tempfolder)

This is the routine to be called when you want to create the input files and related stuff with a plugin.

Parameters

tempfolder – an aiida.common.folders.Folder subclass where the plugin should put all its files.

Module contents