aiida package

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

aiida._get_raw_file_header()[source]

Get a string to be put as header of files created with AiiDA; no comment character is put in front

Returns:a (multiline) string
aiida.get_file_header(comment_char='# ')[source]

Get a string to be put as header of files created with AiiDA; put in front a comment character as specified in the parameter

Parameters:comment_char – string put in front of each line
Returns:a (multiline) string
aiida.get_strict_version()[source]

Return a distutils StrictVersion instance with the current distribution version

Returns:StrictVersion instance with the current version
aiida.get_version()[source]

Return the current distribution version

Returns:a string with the current version
aiida.is_dbenv_loaded()[source]

Alias for is_dbenv_loaded from aiida.backends.utils

Deprecated since version 1.0.0: Will be removed in v1.1.0, use aiida.manage.configuration.load_profile() instead.

aiida.load_dbenv(profile=None)[source]

Alias for load_dbenv from aiida.backends.utils

Deprecated since version 1.0.0: Will be removed in v1.1.0, use aiida.manage.configuration.load_profile() instead.

aiida.try_load_dbenv(profile=None)[source]

Run load_dbenv unless the dbenv has already been loaded.

Deprecated since version 1.0.0: Will be removed in v1.1.0, use aiida.manage.configuration.load_profile() instead.

Subpackages