Contents

aiida_ase.calculations.ase

CalcJob implementation that can be used to wrap around the ASE calculators.

Module Contents

Classes

AseCalculation

CalcJob implementation that can be used to wrap around the ASE calculators.

Functions

get_calculator_impstr(calculator_name)

Returns the import string for the calculator

get_optimizer_impstr(optimizer_name)

Returns the import string for the optimizer

convert_the_getters(getters)

A function used to prepare the arguments of calculator and atoms getter methods

convert_the_args(raw_args)

Function used to convert the arguments of methods

Attributes

Dict

StructureData

KpointsData

aiida_ase.calculations.ase.Dict
aiida_ase.calculations.ase.StructureData
aiida_ase.calculations.ase.KpointsData
class aiida_ase.calculations.ase.AseCalculation(*args, **kwargs)

Bases: aiida.engine.CalcJob

CalcJob implementation that can be used to wrap around the ASE calculators.

_default_parser = ase.ase
_INPUT_FILE_NAME = aiida_script.py
_OUTPUT_FILE_NAME = results.json
_TXT_OUTPUT_FILE_NAME = aiida.out
_input_aseatoms = aiida_atoms.json
_output_aseatoms = aiida_out_atoms.json
_OPTIMIZER_FILE_NAME = aiida_optimizer.log
classmethod define(cls, 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(self, 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

aiida_ase.calculations.ase.get_calculator_impstr(calculator_name)

Returns the import string for the calculator

aiida_ase.calculations.ase.get_optimizer_impstr(optimizer_name)

Returns the import string for the optimizer

aiida_ase.calculations.ase.convert_the_getters(getters)

A function used to prepare the arguments of calculator and atoms getter methods

aiida_ase.calculations.ase.convert_the_args(raw_args)

Function used to convert the arguments of methods

aiida_ase.calculations aiida_ase.parsers