aiida_qp2 package

Submodules

aiida_qp2.calculations module

Calculations provided by qp2.

Register calculations via the “aiida.calculations” entry point in setup.json.

class aiida_qp2.calculations.QP2Calculation(*args: Any, **kwargs: Any)

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

AiiDA calculation plugin wrapping the Quantum Package code.

QP_INIT = False

_BASIS_FILE = 'aiida-basis-set'

_INPUT_COORDS_FILE = 'aiida.xyz'

_INPUT_FILE = 'aiida.inp'

_PSEUDO_FILE = 'aiida-pseudo'

__abstractmethods__ = frozenset({})

__module__ = 'aiida_qp2.calculations'

_abc_impl = <_abc_data object>

classmethod _render_input_string_from_params(parameters, input_wf_basename, output_wf_basename)

Generate the QP submission file based on the contents of the input parameters dictionary.

classmethod define(spec)

Define inputs and outputs of the calculation.

prepare_for_submission(folder)

Create input files.

Parameters

folder – an aiida.common.folders.Folder where the plugin should temporarily place all files needed by the calculation.

Returns

aiida.common.datastructures.CalcInfo instance

aiida_qp2.calculations._unpack(adict)

Unpack any lists as values into single elements for the key

aiida_qp2.calculations._validate_gdt_namespace(entries, gdt_cls, attr)

Common namespace validator for both basissets and pseudos

aiida_qp2.calculations.validate_basissets_namespace(basissets, _)

A input_namespace validator to ensure passed down basis sets have the correct type.

aiida_qp2.calculations.validate_pseudos_namespace(pseudos, _)

A input_namespace validator to ensure passed down pseudopentials have the correct type.

aiida_qp2.parsers module

Parsers provided by qp2.

Register parsers via the “aiida.parsers” entry point in setup.json.

class aiida_qp2.parsers.QP2Parser(node)

Bases: aiida.parsers.parser.Parser

Parser class for parsing output of calculation.

__abstractmethods__ = frozenset({})

__init__(node)

Initialize Parser instance

Checks that the ProcessNode being passed was produced by a QP2Calculation.

Parameters

• node (type) – ProcessNode of calculation

• node – aiida.orm.ProcessNode

__module__ = 'aiida_qp2.parsers'

_abc_impl = <_abc_data object>

parse(**kwargs)

Parse outputs, store results in database.

Returns

an exit code, if parsing fails (or nothing if parsing succeeds)

Module contents

aiida-qp2

AiiDA plugin for the Quantum Package 2.0