https://github.com/romerogroup/pyprocar
Raw File
Tip revision: cdc0f9e2a0dfc9f914b0a6e0304b44b747107a7c authored by uthpalah on 12 June 2019, 02:56:57 UTC
Parse old PROCAR format capability
Tip revision: cdc0f9e
repair.rst.txt
Repair
======

This utility is used to repair the ill-formatting of the PROCAR file due to the erroneous file handling in Fortran, particularly in a VASP calculation. This prevents issues arising from the lack of white space between a number and a negative sign, for instance ``0.000000-0.5000000``. Typically, ``pyprocar.repair()`` is recommended to be applied before using any other utility. 

Usage::

	pyprocar.repair(`PROCAR',`PROCAR-repaired')
back to top