ProteinDF_pytools

ProteinDF_pytools (package name proteindf_tools) is a Python library and set of command-line tools for pre- and post-processing around the ProteinDF quantum chemistry engine.

It provides:

• Python classes to read and manipulate ProteinDF’s binary parameter files (pdfparam.mpac / HDF5), matrices, vectors, basis sets, and orbital information (PdfParam, Matrix, BasisSet, OrbInfo, …).

• A collection of pdf-* command-line tools to inspect, plot, and report on ProteinDF calculation results without writing any Python code.

Contents

• Installation
  • Requirements
  • From source
• Command-line tools
  • Command dispatcher
  • Archiving, reporting & testing
  • Inspecting results
  • Plotting
  • Population analysis & charges
  • Format conversion & input generation
• proteindf_tools
  • proteindf_tools package

Indices and tables

• Index

• Module Index

• Search Page