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:¶
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.
- User guide
- Using the Fleur input/output parsers
- Plotting Fleur DOS/bandstructures
- General Plotting routines
- Developers Guide
- Updating or adapting the Fleur Parsers
- Using the
Module reference (API)¶
- Source code Documentation (API reference)
- Visualisation and Plotting
- Calculation tools
- IO helper functions and file parsers
- Utility Functions/Classes
- Basic Fleur Schema parser functions
- Defined constants