API documentation

• effmass.inputs

A module for storing electronic structure data and user settings. Currently supported codes are VASP and FHI-Aims (with limited functionality).

The module contains a Data class which parses OUTCAR and PROCAR files using the vasppy package. A function for parsing DOSCAR files is also provided.

The module contains a DataAims class which parses and stores the geometry.in/calculation.out files generated for/from a FHI-AIMS calculation.

A Settings class stores analysis parameters set by the user.

• effmass.extrema

A module for finding the band structure extrema and instantiating a Segment object for each extrema point.

The extrema are found within an energy range given by the Settings class. Each Segment object contains data for kpoints within an energy range given by the Settings class.

• effmass.dos

A module for analysing DOSCAR data.

• effmass.analysis

A module for analysing the data contained in a Segment object.

Contains the Segment class and methods for calculating various definitions of the effective mass.

• effmass.outputs