Script Plugins

Avogadro can be extended easily using Python scripts:

• commands

• input generators

• formats

More script types are anticipated in the future, including:

• force field calculators

• charges / electrostatics

• web databases

• custom colors

Scripts can either be installed manually, or downloaded from GitHub repositories.

• Script Interfaces
  • Fixed String Lists (Pop-up menus)
  • Short Free-Form Text Parameters
  • Existing files
  • Integer Values
  • Floating-point values
  • Boolean Parameters
• Command Scripts
  • Script Entry Points
  • Specifying UI options with –print-options
• Input Generators
  • Script Entry Points
  • Specifying parameters with --print-options
  • Special Parameters
  • Syntax Highlighting
  • Requesting Full Structure of Current Molecule
  • Handling User Selections: --generate-input
  • Automatic Generation of Geometry
    • Coordinate Blocks
  • Error Handling
  • Debugging
• Script File Formats
  • Identify the Format with --metadata
  • Reading a format with --read
  • Writing a format with --write

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Building Source Code

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Script Interfaces