Contents

aiida_crystal17.calculations package

Submodules

aiida_crystal17.calculations.cry_abstract module

Plugin for running CRYSTAL17 computations.

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

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

Abstract AiiDA calculation plugin class, to run the crystal17 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.

_abc_impl = <_abc_data object>
create_calc_info(tempfolder, local_copy_list=None, remote_copy_list=None, remote_symlink_list=None, retrieve_list=None, retrieve_temporary_list=None)[source]

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

classmethod define(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]

Define the process specification, including its inputs, outputs and known exit codes.

Parameters

spec – the calculation job process spec to define.

aiida_crystal17.calculations.cry_basic module

Plugin for running CRYSTAL17 computations.

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

Bases: aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation

AiiDA calculation plugin to run the crystal17 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.

_abc_impl = <_abc_data object>
classmethod define(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]

Define the process specification, including its inputs, outputs and known exit codes.

Parameters

spec – the calculation job process spec to define.

prepare_for_submission(tempfolder)[source]

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 for running CRYSTAL17 computations.

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

Bases: aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation

AiiDA calculation plugin to run the crystal17 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.

_abc_impl = <_abc_data object>
static _check_remote(remote_folder, file_names)[source]

Test if files are present and note empty on a remote folder.

Parameters
Returns

result – {<file_name>: bool, …}

Return type

dict

Raises

IOError – if the remote_folder’s path does not exist on the remote computer

static _modify_parameters(parameters, restart_fnames)[source]

modify the parameters, according to what restart files are available

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

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: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]

Define the process specification, including its inputs, outputs and known exit codes.

Parameters

spec – the calculation job process spec to define.

prepare_for_submission(tempfolder)[source]

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.prop_abstract module

Plugin for running CRYSTAL17 properties computations.

class aiida_crystal17.calculations.prop_abstract.PropAbstractCalculation(*args, **kwargs)[source]

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

Abstract AiiDA calculation plugin class, to run the properties17 executable.

Subclasses must at least override methods:

  • define; specifying a parser and additional input/output nodes and exit codes.

  • validate_parameters

  • create_input_content

  • get_retrieve_list

  • get_retrieve_temp_list

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.

_abc_impl = <_abc_data object>
create_calc_info(tempfolder, local_copy_list=None, remote_copy_list=None, remote_symlink_list=None, retrieve_list=None, retrieve_temporary_list=None)[source]

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

create_input_content()[source]
static create_newk_lines(dct)[source]

Create NEWK section of input file.

classmethod define(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]

Define the process specification, including its inputs, outputs and known exit codes.

Parameters

spec – the calculation job process spec to define.

get_retrieve_list()[source]
get_retrieve_temp_list()[source]
prepare_for_submission(tempfolder)[source]

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.

requires_newk = True
classmethod validate_parameters(data, _)[source]

aiida_crystal17.calculations.prop_doss module

Plugin for running CRYSTAL17 properties computations.

class aiida_crystal17.calculations.prop_doss.CryDossCalculation(*args, **kwargs)[source]

Bases: aiida_crystal17.calculations.prop_abstract.PropAbstractCalculation

AiiDA calculation plugin to run the properties 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.

_abc_impl = <_abc_data object>
create_input_content()[source]
classmethod define(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]

Define the process specification, including its inputs, outputs and known exit codes.

Parameters

spec – the calculation job process spec to define.

get_retrieve_list()[source]
get_retrieve_temp_list()[source]
classmethod validate_parameters(data, _)[source]
aiida_crystal17.calculations.prop_doss._validate_inputs(dict_data)[source]

aiida_crystal17.calculations.prop_ech3 module

Plugin for running CRYSTAL17 properties computations.

class aiida_crystal17.calculations.prop_ech3.CryEch3Calculation(*args, **kwargs)[source]

Bases: aiida_crystal17.calculations.prop_abstract.PropAbstractCalculation

AiiDA calculation plugin to run the properties executable, for 3D charge density (ECH3).

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.

_abc_impl = <_abc_data object>
create_input_content()[source]
classmethod define(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]

Define the process specification, including its inputs, outputs and known exit codes.

Parameters

spec – the calculation job process spec to define.

get_retrieve_list()[source]
get_retrieve_temp_list()[source]
requires_newk = False
classmethod validate_parameters(data, _)[source]

aiida_crystal17.calculations.prop_newk module

Plugin for running CRYSTAL17 properties computations.

class aiida_crystal17.calculations.prop_newk.CryNewkCalculation(*args, **kwargs)[source]

Bases: aiida_crystal17.calculations.prop_abstract.PropAbstractCalculation

AiiDA calculation plugin to run the properties17 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.

_abc_impl = <_abc_data object>
create_input_content()[source]
classmethod define(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]

Define the process specification, including its inputs, outputs and known exit codes.

Parameters

spec – the calculation job process spec to define.

get_retrieve_list()[source]
get_retrieve_temp_list()[source]
classmethod validate_parameters(data, _)[source]

aiida_crystal17.calculations.prop_ppan module

Plugin for running CRYSTAL17 properties computations.

class aiida_crystal17.calculations.prop_ppan.CryPpanCalculation(*args, **kwargs)[source]

Bases: aiida_crystal17.calculations.prop_abstract.PropAbstractCalculation

AiiDA calculation plugin to run the properties executable, for PPAN (Mulliken population analysis) 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.

_abc_impl = <_abc_data object>
create_input_content()[source]
classmethod define(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]

Define the process specification, including its inputs, outputs and known exit codes.

Parameters

spec – the calculation job process spec to define.

get_retrieve_list()[source]
get_retrieve_temp_list()[source]
classmethod validate_parameters(data, _)[source]

Module contents

aiida_crystal17.calcfunctions package aiida_crystal17.cmndline package