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

Returns:default AiiDA source file header
Return type:str
aiida.get_file_header(comment_char='# ')[source]

Get the default header for source AiiDA source code files.

Note

Prepend by comment character.

Parameters:comment_char (str) – string put in front of each line
Returns:default AiiDA source file header
Return type:str
aiida.get_strict_version()[source]

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()[source]

Return the current AiiDA distribution version

Returns:the current version
Return type:str
aiida.is_dbenv_loaded()[source]

Determine whether database environment is already loaded.

Return type:bool

Deprecated since version 1.0.0: Will be removed in v2.0.0, use aiida.manage.configuration.load_profile() instead.

aiida.load_dbenv(profile=None)[source]

Alias for load_dbenv from aiida.backends.utils

Parameters:profile (str) – name of the profile to load

Deprecated since version 1.0.0: Will be removed in v2.0.0, use aiida.manage.configuration.load_profile() instead.

aiida.try_load_dbenv(profile=None)[source]

Run load_dbenv unless the dbenv has already been loaded.

Parameters:profile (str) – name of the profile to load
Returns:whether profile was loaded
Return type:bool

Deprecated since version 1.0.0: Will be removed in v2.0.0, use aiida.manage.configuration.load_profile() instead.

Subpackages