aiida_hea package

Submodules

aiida_hea.calculations module

Calculations provided by aiida_hea.

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

class aiida_hea.calculations.DiffCalculation(*args, **kwargs)[source]

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_hea.calculations'
_abc_cache = <_weakrefset.WeakSet object>
_abc_negative_cache = <_weakrefset.WeakSet object>
_abc_negative_cache_version = 36
_abc_registry = <_weakrefset.WeakSet object>
classmethod define(spec)[source]

Define inputs and outputs of the calculation.

prepare_for_submission(folder)[source]

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_hea.cli module

aiida_hea.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_hea.helpers.get_code(entry_point, computer)[source]

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_hea.helpers.get_computer(name='localhost-test', workdir=None)[source]

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_hea.helpers.get_path_to_executable(executable)[source]

Get path to local executable.

Parameters:executable (str) – Name of executable in the $PATH variable
Returns:path to executable
Return type:str

aiida_hea.parsers module

Parsers provided by aiida_hea.

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

class aiida_hea.parsers.DiffParser(node)[source]

Bases: aiida.parsers.parser.Parser

Parser class for parsing output of calculation.

__abstractmethods__ = frozenset([])
__init__(node)[source]

Initialize Parser instance

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

Parameters:
__module__ = 'aiida_hea.parsers'
_abc_cache = <_weakrefset.WeakSet object>
_abc_negative_cache = <_weakrefset.WeakSet object>
_abc_negative_cache_version = 36
_abc_registry = <_weakrefset.WeakSet object>
parse(**kwargs)[source]

Parse outputs, store results in database.

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

Module contents

aiida_hea

AiiDA plugin for generating special quasi-random structures by ATAT/sqs and enumerating derivative superstructures by enumlib.