aiida_aimall.data

Data types provided by plugin

Module Contents

Classes

AimqbParameters

Command line options for aimqb.

Attributes

cmdline_options

aiida_aimall.data.cmdline_options

class aiida_aimall.data.AimqbParameters(parameter_dict=None, **kwargs)

Bases: aiida.orm.Dict

Command line options for aimqb.

This class represents a python dictionary used to pass command line options to the executable. The class takes a dictionary of parameters and validates to ensure the aimqb command line parameters are correct

Parameters:

parameters_dict (dict) – dictionary with commandline parameters

Usage:

AimqbParameters(parameter_dict{'naat':2})

schema

validate(parameters_dict)

Validate command line options.

Uses the voluptuous package for validation. Find out about allowed keys using:

print(AimqbParameters).schema.schema

Parameters:

parameters_dict (dict) – dictionary with commandline parameters

Returns:

input dictionary validated against the allowed options for aimqb

cmdline_params(file_name)

Synthesize command line parameters and add -nogui for use in AimqbCalculation.

Parameters:

file_name (str) – Name of wfx/fchk/wfn file

Returns:

command line parameters for aimqb collected in a list

e.g. [ ‘-atlaprhocps=True’,…,’-nogui’, ‘filename’]

__str__()

String representation of node. Append values of dictionary to usual representation.

Returns:

representation of node, including uuid, pk, and the contents of the dictionary