Calculations

cif_base plugin

Generic CalcJob implementation that can easily be extended to work with any of the cod-tools scripts.

class aiida_codtools.calculations.cif_base.CifBaseCalculation(*args: Any, **kwargs: Any)

Generic CalcJob implementation that can easily be extended to work with any of the cod-tools scripts.

_validate_resources()

Validate the resources defined in the options.

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)

This method is called prior to job submission with a set of calculation input nodes.

The inputs will be validated and sanitized, after which the necessary input files will be written to disk in a temporary folder. A CalcInfo instance will be returned that contains lists of files that need to be copied to the remote machine before job submission, as well as file lists that are to be retrieved after job completion.

Parameters

folder – an aiida.common.folders.Folder to temporarily write files on disk

Returns

CalcInfo instance

cif_cell_contents plugin

CalcJob plugin for the cif_cell_contents script of the cod-tools package.

class aiida_codtools.calculations.cif_cell_contents.CifCellContentsCalculation(*args: Any, **kwargs: Any)

CalcJob plugin for the cif_cell_contents script of the cod-tools package.

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.

cif_cod_check plugin

CalcJob plugin for the cif_cod_check script of the cod-tools package.

class aiida_codtools.calculations.cif_cod_check.CifCodCheckCalculation(*args: Any, **kwargs: Any)

CalcJob plugin for the cif_cod_check script of the cod-tools package.

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.

cif_cod_deposit plugin

CalcJob plugin for the cif_cod_deposit script of the cod-tools package.

class aiida_codtools.calculations.cif_cod_deposit.CifCodDepositCalculation(*args: Any, **kwargs: Any)

CalcJob plugin for the cif_cod_deposit script of the cod-tools package.

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)

This method is called prior to job submission with a set of calculation input nodes.

The inputs will be validated and sanitized, after which the necessary input files will be written to disk in a temporary folder. A CalcInfo instance will be returned that contains lists of files that need to be copied to the remote machine before job submission, as well as file lists that are to be retrieved after job completion.

Parameters

folder – an aiida.common.folders.Folder to temporarily write files on disk

Returns

CalcInfo instance

cif_cod_numbers plugin

CalcJob plugin for the cif_cod_numbers script of the cod-tools package.

class aiida_codtools.calculations.cif_cod_numbers.CifCodNumbersCalculation(*args: Any, **kwargs: Any)

CalcJob plugin for the cif_cod_numbers script of the cod-tools package.

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.

cif_split_primitive plugin

CalcJob plugin for the cif_split_primitive script of the cod-tools package.

class aiida_codtools.calculations.cif_split_primitive.CifSplitPrimitiveCalculation(*args: Any, **kwargs: Any)

CalcJob plugin for the cif_split_primitive script of the cod-tools package.

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)

This method is called prior to job submission with a set of calculation input nodes.

The inputs will be validated and sanitized, after which the necessary input files will be written to disk in a temporary folder. A CalcInfo instance will be returned that contains lists of files that need to be copied to the remote machine before job submission, as well as file lists that are to be retrieved after job completion.

Parameters

folder – an aiida.common.folders.Folder to temporarily write files on disk

Returns

CalcInfo instance