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() str[source]#
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[source]#
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.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() str[source]#
Return the current AiiDA distribution version
- Returns
the current version
- aiida.load_ipython_extension(ipython)[source]#
Load the AiiDA IPython extension, using
%load_ext aiida.
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.repository package
- aiida.restapi package
- aiida.schedulers package
- aiida.sphinxext package
- aiida.storage package
- aiida.tools package
- aiida.transports package
- aiida.workflows package
Submodules#
Expose the AiiDA CLI, for usage as python -m aiida