aiida.calculations.plugins.arithmetic package

Submodules

Implementation of CalcJobNode to add two numbers for testing and demonstration purposes.

class aiida.calculations.plugins.arithmetic.add.ArithmeticAddCalculation(*args, **kwargs)

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

Implementation of CalcJob to add two numbers for testing and demonstration purposes.

__abstractmethods__ = frozenset([])

__module__ = 'aiida.calculations.plugins.arithmetic.add'

_abc_cache = <_weakrefset.WeakSet object>

_abc_negative_cache = <_weakrefset.WeakSet object>

_abc_negative_cache_version = 102

_abc_registry = <_weakrefset.WeakSet object>

classmethod define(spec)

static get_local_copy_list()

Build the local copy list, which are files that need to be copied from the local to the remote machine

Returns:list of resource copy instructions

static get_remote_copy_list()

Build the remote copy list, which are files that need to be copied from the remote machine from one place to the directory of the new calculation on the same remote machine

Returns:list of resource copy instructions

get_retrieve_list()

Build the list of files that are to be retrieved upon calculation completion so that they can be passed to the parser.

Returns:list of resource retrieval instructions

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

write_input_files(folder, input_x, input_y)

Take the input_parameters dictionary with the namelists and their flags and write the input file to disk in the temporary folder

Parameters:

• folder – an aiida.common.folders.Folder to temporarily write files on disk
• input_x – the numeric node representing the left operand of the summation
• input_y – the numeric node representing the right operand of the summation