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, **kwargs)[source]

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

_validate_resources()[source]

Validate the resources defined in the options.

prepare_for_submission(folder)[source]

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, **kwargs)[source]

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

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, **kwargs)[source]

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

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, **kwargs)[source]

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

prepare_for_submission(folder)[source]

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, **kwargs)[source]

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

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, **kwargs)[source]

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

prepare_for_submission(folder)[source]

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