TCutility v0.14.5 documentation

TCutility is a Python library containing many helper functions and classes for use in programs written in the TheoCheM group.

Main modules

• tcutility.results
  • Overview
  • Available keys present in the Result object
    • ADF calculation
• tcutility.job
  • Overview
    • Job classes
    • Slurm support
    • Job dependencies
    • Rerun prevention
    • Supported engines
  • Requirements
  • Examples
    • Geometry optimization using ADF
    • Fragment calculation using ADF
• tcutility.analysis
  • Transition State Analysis module
  • VDD Charge Analysis module
    • Requirements
    • Example
    • VDD analysis API
• Command-line interface (CLI) scripts
  • Overview
    • TCutility command-line scripts
    • Sub-commands

Utility modules

• tcutility.data package
  • Submodules
  • tcutility.data.atom module
  • tcutility.data.basis_sets module
  • tcutility.data.cosmo module
  • tcutility.data.functionals module
  • tcutility.data.molecules module
  • Module contents
• tcutility.report package
  • Submodules
  • tcutility.report.character module
  • Module contents

Full API

• tcutility
  • tcutility package

Indices and tables

• Index

• Module Index

• Search Page

Note

This library is under heavy development, so there are no guarantees that older code will work with newer versions.