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¶
- aiida.backends package
- Subpackages
- aiida.backends.djsite package
- aiida.backends.general package
- aiida.backends.sqlalchemy package
- aiida.backends.tests package
- Subpackages
- aiida.backends.tests.cmdline package
- aiida.backends.tests.common package
- aiida.backends.tests.engine package
- aiida.backends.tests.manage package
- aiida.backends.tests.orm package
- aiida.backends.tests.parsers package
- aiida.backends.tests.plugins package
- aiida.backends.tests.restapi package
- aiida.backends.tests.tools package
- aiida.backends.tests.utils package
- Submodules
- Subpackages
- Submodules
- Subpackages
- aiida.calculations package
- aiida.cmdline package
- aiida.common package
- aiida.engine package
- aiida.manage package
- aiida.orm package
- aiida.parsers package
- aiida.plugins package
- aiida.restapi package
- aiida.schedulers package
- aiida.sphinxext package
- aiida.tools package
- Subpackages
- aiida.tools.calculations package
- aiida.tools.data package
- aiida.tools.dbexporters package
- aiida.tools.dbimporters package
- aiida.tools.importexport package
- aiida.tools.ipython package
- aiida.tools.visualization package
- Subpackages
- aiida.transports package