JuDFTteam/aiida-fleur: AiiDA-FLEUR

This software contains a plugin that enables the usage of the all-electron DFT FLEUR program with the AiiDA framework.

Feel free to contribute.

The documentation is hosted on https://aiida-fleur.readthedocs.io.

Most functionality and workflows was developed for the use with the DFT program FLEUR developed at the Forschungszentrum Jülich (see http://judft.de, https://flapw.de for further information on the codes) and in the context of the AiiDA framework (https://aiida.net).

Installation

pip install aiida-fleur
 

Dependencies

These python packages are needed:

• `aiida-core[atomic_tools]`
• `masci-tools`
• `lxml`
• `pyhull`  
• `sympy`
• `numpy`
• `future`
• `pyhull`
• `sqlalchemy<1.4`

Layout of aiida-fleur

•  `calculation`: Contains AiiDA job calculation plugins for the inpgen code and the FLEUR code.
  • `cmdline`: Contains files for the commandline interface.
• `tests`: auto tests of `aiida-fleur` functions
• `common`: Contains base classes and constants which are used throughout the package.
• `data`: Contains AiiDA data plugins specific to FLEUR.
• `parsers`: Contains parser AiiDA plugins for the job calculation plugins.
• `tools`: Contains basic utility and high level utility which is rather complete
• `workflows`: Contains a collection of AiiDA workchains (workflows) specific to FLEUR which have HPC and HTC capabilties with full provenance tracking.

License:
aiida-fleur is distributed under the terms and conditions of the MIT license which is specified in the `LICENSE` file.