primary_data_creation

This page includes documentation for generating the primary dataset from concatenated VASP CHARGEMOL files. The vasp files should be in a folder called freq and should be a concatenated file called vasprun2.xml that contain the forces from vasprun.xmls that correspond to frequency calculations. The first concatenated vasprun.xml is from a local minima calcualtion. Then atoms [1-n] are perturbed in the +x, -x, +y -y, +z, -z directions in that order. This order is important for correctly parameterizing the Hession.

Contents:

• dft_2_data
  • The Primary_DATA class
  • The COVERAGE_SCALING class
• coordination
• file_parser
  • The VASP_PARSER class
  • The explode function