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)[source]
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)[source]
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)[source]
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)[source]
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 [source]
Function that writes ORCA input file
- static _write_structure(structure: StructureData, folder: Folder, filename: str) None [source]
Function that writes a structure to a file in an XYZ format
- classmethod define(spec)[source]
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.
Module contents
AiiDA-ORCA plugin