schrodinger.application.matsci.qexsd.utils module

Helper functions/classes for qexsd.

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.matsci.qexsd.utils.xml2in(xml_fn, warning=False)

Convert XML file to .in QE format.

Parameters:
  • xml_fn (str) – XML filename
  • warning (bool) – Print warning if True
Return type:

str

Returns:

.in filename