TCMU v0.17.3 documentation

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

Main modules

• tcmu.results
  • Overview
  • Available keys present in the Result object
    • ADF calculation
• tcmu.job
  • Overview
    • Job classes
    • Slurm support
    • Job dependencies
    • Rerun prevention
    • Supported engines
  • Requirements
  • Examples
    • Geometry optimization using ADF
    • Fragment calculation using ADF
• tcmu.analysis
  • Transition State Analysis module
  • VDD Charge Analysis module
    • Requirements
    • Example
    • VDD analysis API
• Command-line interface (CLI) scripts
  • tcmu
    • cite
    • concat-irc
    • geo
    • optimize
    • read
    • resize
    • workflow

Utility modules

• tcmu.data package
  • Submodules
  • tcmu.data.atom module
  • tcmu.data.basis_sets module
  • tcmu.data.cosmo module
  • tcmu.data.functionals module
  • tcmu.data.molecules module
  • Module contents
• tcmu.report package
  • Subpackages
  • Submodules
  • tcmu.report.character module
  • tcmu.report.figure_resizer module
  • tcmu.report.report module
  • Module contents
• tcmu.analysis package
  • Subpackages
  • Submodules
  • tcmu.analysis.pyfrag module
  • Module contents
• tcmu package
  • Subpackages
  • Submodules
  • tcmu.cache module
  • tcmu.cite module
  • tcmu.connect module
  • tcmu.constants module
  • tcmu.environment module
  • tcmu.errors module
  • tcmu.formula module
  • tcmu.geometry module
  • tcmu.log module
  • tcmu.molecule module
  • tcmu.pathfunc module
  • tcmu.slurm module
  • tcmu.spell_check module
  • tcmu.timer module
  • tcmu.typing_utilities module
  • Module contents

Full API

• tcmu
  • tcmu 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.