Welcome to the Masci-tools’s documentation!

This package was developed in the process of developing the AiiDA-FLEUR and AiiDA_KKR plugins to AiiDA. It contains helper functions that can help with common pre and proprocessing steps of the FLEUR and KKR codes developed at the Forschungszentrum Jülich (see also the juDFT website for more information).

If you use this package please cite: …

Requirements to use this code:

  • lxml
  • ase
  • masci-tools

Installation Instructions:

Install from pypi the latest release:

$ pip install masci-tools

or from the aiida-fleur source folder any branch:

$ pip install .
# or which is very useful to keep track of the changes (developers)
$ pip install -e .

Acknowledgments:

We acknowledge partial support from the EU Centre of Excellence “MaX – Materials Design at the Exascale” (http://www.max-centre.eu). (Horizon 2020 EINFRA-5, Grant No. 676598) We thank the AiiDA team for their help and work. Also the vial exchange with developers of AiiDA packages for other codes was inspireing.

User’s Guide

Developer’s Guide

Indices and tables