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 .

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 inspiring.

User’s Guide

• User guide
  • Using the Fleur input/output parsers
    • Parser for the Fleur inp.xml file
    • Parser for the Fleur out.xml file
    • XML getter functions
    • Using the schema_dict_util functions
  • FleurXMLModifier
    • Description
    • Usage
    • User Methods
      • General methods
      • Modification registration methods
    • Modifying the density matrix for LDA+U calculations
  • General HDF5 file reader
    • Basic Usage
    • Structure of recipes for the HDF5Reader
  • Plotting Fleur DOS/bandstructures
    • Bandstructures
      • Standard bandstructure
      • Bandstructure with weights
    • Density of States
      • Standard density of states plot
      • Plotting options for DOS plots
  • General Plotting routines
    • Available Routines
    • Customizing Plots
      • Single plots
      • Setting user defaults
      • Multiple plots

Developer’s Guide

• Developers Guide
  • Updating or adapting the Fleur Parsers
    • Adding/modifying a Fleur Schema:
    • Adapting the outxml_parser:
    • Migrating the parsing tasks
  • Using the Plotter class
    • Description
    • Writing a plotting function
      • Local instance
      • Global/Module level instance
      • Function defaults
      • Passing keyword arguments directly to plot calls
      • Multiple plotting calls
      • Custom function specific parameters
      • Nested plotting functions

Module reference (API)

• Source code Documentation (API reference)
  • Visualisation and Plotting
    • Fleur specific Plotting
    • KKR specific Plotting
    • General Plotting
      • Matplotlib
      • Bokeh
  • Calculation tools
  • IO helper functions and file parsers
    • KKR related IO
    • Fleur related IO
      • Input/Output Parser
      • Functions for modifying the input file
      • Functions/Classes for loading/validating fleur XML files
      • Helper functions for the n_mmp_mat file
    • General HDF5 parser
    • Definition of default parsing tasks for fleur out.xml
  • Utility Functions/Classes
    • Custom Datatypes
    • Common XML utility
    • XML Setter functions
    • XML Getter functions
    • Basic IO helper functions
    • Logging Utility
    • Fleur parser utility
  • Basic Fleur Schema parser functions
  • Defined constants

Indices and tables

• Index

• Module Index

• Search Page