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 postprocessing 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

  • h5py

  • ase

  • pymatgen

  • numpy

  • scipy

  • more_itertools

Installation Instructions:

Install from pypi the latest release:

$ pip install masci-tools

or from the masci-tools source folder any branch:

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


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 inspiring.

Indices and tables