aiida_orca.calculations package

Submodules

aiida_orca.calculations.orca_asa module

AiiDA-ORCA plugin – ASA Calculations

class aiida_orca.calculations.orca_asa.OrcaAsaCalculation(*args: Any, **kwargs: Any)

Bases: CalcJob

OrcaAsaCalculation is a subclass of CalcJob to run ORCA ASA calculation which gets the asa input file and generates the absorption and emission spectra.

_INPUT_FILE = 'aiida.asa.inp'

_OUTPUT_FILE = 'aiida.asa.out'

__abstractmethods__ = frozenset({})

__module__ = 'aiida_orca.calculations.orca_asa'

_abc_impl = <_abc_data object>

classmethod define(spec)

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

Ports are added to the metadata input namespace (inherited from the base Process), and a code input Port, a remote_folder output Port and retrieved folder output Port are added.

Parameters:

spec – the calculation job process spec to define.

prepare_for_submission(folder)

Prepare the calculation for submission.

Convert the input nodes into the corresponding input files in the format that the code will expect. In addition, define and return a CalcInfo instance, which is a simple data structure that contains information for the engine, for example, on what files to copy to the remote machine, what files to retrieve once it has completed, specific scheduler settings and more.

Parameters:

folder – a temporary folder on the local file system.

Returns:

the CalcInfo instance

aiida_orca.calculations.orca_orca module

AiiDA-ORCA plugin – Main Calculations

class aiida_orca.calculations.orca_orca.OrcaCalculation(*args: Any, **kwargs: Any)

Bases: CalcJob

This is a OrcaCalculation, subclass of JobCalculation, to prepare input for an ab-initio ORCA calculation. For information on ORCA, refer to: https://orcaforum.kofo.mpg.de/app.php/portal This class is responsible for doing main calculations in ORCA.

_GBW_FILE = 'aiida.gbw'

_HESSIAN_FILE = 'aiida.hess'

_INPUT_COORDS_FILE = 'aiida.coords.xyz'

_INPUT_FILE = 'aiida.inp'

_OUTPUT_FILE = 'aiida.out'

_PARENT_CALC_FOLDER = 'parent_calc'

_PARSER = 'orca_base_parser'

_RELAX_COORDS_FILE = 'aiida.xyz'

_TRAJECTORY_FILE = 'aiida_trj.xyz'

__abstractmethods__ = frozenset({})

__module__ = 'aiida_orca.calculations.orca_orca'

_abc_impl = <_abc_data object>

_write_input_file(parameters: Dict, folder: Folder, filename: str) → None

Function that writes ORCA input file

static _write_structure(structure: StructureData, folder: Folder, filename: str) → None

Function that writes a structure to a file in an XYZ format

classmethod define(spec)

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

Ports are added to the metadata input namespace (inherited from the base Process), and a code input Port, a remote_folder output Port and retrieved folder output Port are added.

Parameters:

spec – the calculation job process spec to define.

prepare_for_submission(folder: Folder) → CalcInfo

Create the input files from the input nodes passed to this instance of the CalcJob.

Args:

folder (Folder): AiiDA folder to temporarily write files on disk

Returns:

CalcInfo: AiiDA CalcInfo Instance

Module contents

AiiDA-ORCA plugin