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

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

API

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.