Welcome to qmflows’ documentation!

Contents:

• QMFlows
  • Motivation
  • Description
  • Installation
• Starting the environment
• What is QMflows?
• The basics: calling packages
  • Note:
• Settings and templates
  • Expert info:
• Combining multiple jobs
• Further Reading
  • Generic Keywords
  • Templates
  • Molecule
  • Runinng a quantum mechanics simulation
  • Extracting Properties
  • Communicating different packages
  • Running in a supercomputer
  • How the run function works?
  • Advanced Examples
  • Exception Handling
• Library Documentation
  • Settings
  • Templates
  • Dictionaries
  • Packages
  • Running a workflow
  • Extracting numerical properties from output files
  • Parsers
  • HDF5
  • PackageWrapper

Indices and tables

• Index

• Module Index

• Search Page