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