File description

• win2nnkp.py

  Generate the nearest neighbour list of k points

• mmn2pathphase.py

  Calculate the Berry phase for a particular direction

• berrypi

  The main file to run. It automates the 'entire' process.

• submoduleProcess.py

  File used for general shell interaction through python.

• parsing.py

  Includes functions for parsing certain wien2k and w2w files. The data being parsed from these files is used to calculate the information needed

• errorCheck.py

  Includes exception handling and background checks on files. Pretty barren right now.

• config.py

  Important this file is used to change how the berryPyParseAutomation works and needs to be pre-configured on first use

• calculations.py

  Includes the necessary classes to carry out the remaining calculations at the end of the automation run