Welcome to PyBigDFT’s documentation!

This package is a collection of Python Modules that are conceived for pre- and post- processing of BigDFT input and output files. Such modules are supposed to enhance the BigDFT experience by high-level approach. Also, calculators and workflows are supposed to be created and inspected with modules of the PyBigDFT package.

The documentation of this package is described in

Module Members

Input file representation and usage from Python

Input Actions on the BigDFT input file

Analysis of Logfiles and Ground-state related properties

Processing of Fragment-related quantities

Calculators to be used with BigDFT package to trigger runs of the code

Organize runs and analyze output in a dataset

(Py)BigDFT Tutorial page

Indices and tables