Welcome to repESP’s documentation!

Contents:

• Introduction
  • Highlights
• Tutorial
• Usage notes
  • External dependencies
    • Runtime dependency
    • Input data sources
  • Units of measurement
    • Caveats
  • User code correctness
    • Precondition checking in Python
    • Motivation for static typing
    • Type checking user code
  • Dataclasses
• Modules
  • repESP.calc_fields module
  • repESP.charge_util module
  • repESP.charges module
  • repESP.cube_format module
  • repESP.equivalence module
  • repESP.esp_util module
  • repESP.exceptions module
  • repESP.fields module
  • repESP.gaussian_format module
  • repESP.resp_charges_format module
  • repESP.resp_wrapper module
  • repESP.respin_format module
  • repESP.respin_generation module
  • repESP.types module
  • repESP.util module

Indices and tables

• Index
• Module Index
• Search Page