aiida

AiiDA is a flexible and scalable informatics’ infrastructure to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science.

Able to store the full provenance of each object, and based on a tailored database built for efficient data mining of heterogeneous results, AiiDA gives the user the ability to interact seamlessly with any number of remote HPC resources and codes, thanks to its flexible plugin interface and workflow engine for the automation of complex sequences of simulations.

More information at http://www.aiida.net

Subpackages

• aiida.parsers
• aiida.engine
• aiida.schedulers
• aiida.repository
• aiida.plugins
• aiida.tools
• aiida.orm
• aiida.cmdline
• aiida.transports
• aiida.manage
• aiida.common

Package Contents

Functions

get_strict_version	Return a distutils StrictVersion instance with the current distribution version
get_version	Return the current AiiDA distribution version
_get_raw_file_header	Get the default header for source AiiDA source code files. Note: is not preceded by comment character.
get_file_header	Get the default header for source AiiDA source code files.
load_ipython_extension	Load the AiiDA IPython extension, using %load_ext aiida.

Data

__copyright__
__license__
__version__
__authors__
__paper__
__paper_short__

API

aiida.__copyright__ = 'Copyright (c), This file is part of the AiiDA platform. For further information please visit http://...'

aiida.__license__ = 'MIT license, see LICENSE.txt file.'

aiida.__version__ = '2.2.2'

aiida.__authors__ = 'The AiiDA team.'

aiida.__paper__ = 'S. P. Huber et al., "AiiDA 1.0, a scalable computational infrastructure for automated reproducible w...'

aiida.__paper_short__ = 'S. P. Huber et al., Scientific Data 7, 300 (2020).'

aiida.get_strict_version()

Return a distutils StrictVersion instance with the current distribution version

Returns:

StrictVersion instance with the current version

Return type:

distutils.version.StrictVersion

aiida.get_version() → str

Return the current AiiDA distribution version

Returns:

the current version

aiida._get_raw_file_header() → str

Get the default header for source AiiDA source code files. Note: is not preceded by comment character.

Returns:

default AiiDA source file header

aiida.get_file_header(comment_char: str = '# ') → str

Get the default header for source AiiDA source code files.

Note

Prepend by comment character.

Parameters:

comment_char – string put in front of each line

Returns:

default AiiDA source file header

aiida.load_ipython_extension(ipython)

Load the AiiDA IPython extension, using %load_ext aiida.