/biscotti

A python package to help with quantum espresso calculations. Prepares inputs, parses outputs, performs analysis.

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Biscotti

Because sometimes you want something to pair with your Espresso

Biscotti is a python package designed to interface with the Quantum Espresso code (v5.3 supported)

This package can:

  • Prepare calculation input files for pw.x, pp.x, and others
  • Validate input files, check for incorrect and missing flags
  • Analyze and parse output files
  • Manage and manipulate atomic structures

Dependancies:

  • Python3
  • numpy
  • matplotlib

And some normally built-in libraries such as:

  • os
  • sys
  • re
  • logging
  • collections
  • hashlib
  • glob
  • smtplib