aiida_quantumespresso_magnetic package

Subpackages

• aiida_quantumespresso_magnetic.data package
  • Module contents

Submodules

aiida_quantumespresso_magnetic.calculations module

Calculations provided by aiida_quantumespresso_magnetic.

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

class aiida_quantumespresso_magnetic.calculations.DiffCalculation(*args, **kwargs)

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

AiiDA calculation plugin wrapping the diff executable.

Simple AiiDA plugin wrapper for ‘diffing’ two files.

__abstractmethods__ = frozenset({})

__module__ = 'aiida_quantumespresso_magnetic.calculations'

_abc_impl = <_abc_data object>

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_quantumespresso_magnetic.cli module

aiida_quantumespresso_magnetic.helpers module

Helper functions for automatically setting up computer & code. Helper functions for setting up

1. An AiiDA localhost computer

2. A “diff” code on localhost

Note: Point 2 is made possible by the fact that the diff executable is available in the PATH on almost any UNIX system.

aiida_quantumespresso_magnetic.helpers.get_code(entry_point, computer)

Get local code. Sets up code for given entry point on given computer.

Parameters

• entry_point – Entry point of calculation plugin

• computer – (local) AiiDA computer

Returns

The code node

Return type

aiida.orm.Code

aiida_quantumespresso_magnetic.helpers.get_computer(name='localhost-test', workdir=None)

Get AiiDA computer. Loads computer ‘name’ from the database, if exists. Sets up local computer ‘name’, if it isn’t found in the DB.

Parameters

• name – Name of computer to load or set up.

• workdir – path to work directory Used only when creating a new computer.

Returns

The computer node

Return type

aiida.orm.Computer

aiida_quantumespresso_magnetic.helpers.get_path_to_executable(executable)

Get path to local executable. :param executable: Name of executable in the $PATH variable :type executable: str :return: path to executable :rtype: str

aiida_quantumespresso_magnetic.parsers module

Parsers provided by aiida_quantumespresso_magnetic.

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

class aiida_quantumespresso_magnetic.parsers.DiffParser(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 DiffCalculation.

Parameters

• node (type) – ProcessNode of calculation

• node – aiida.orm.ProcessNode

__module__ = 'aiida_quantumespresso_magnetic.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_quantumespresso_magnetic

Extends the aiida-quantumespresso plugin by adding functionality to calculate magnetic systems.