SeqQuest Developer Guides

Under construction

This page provides guidance and information for use in development in the Quest Project.

• Programming Style Manual
  Description of coding conventions used in the Quest code
  
  
• Quest Files Reference Manual
  Description of the contents of working files used in a Quest calculation.
  
  
• Build Guide
  How to install and build an executable
  
  
• Job Manual
  Description of how to set up a Quest calculation
  
  
• Pre-/post-processing tools for Quest

  The tool set for Quest is limited, not well organized, but is actively being developed. The following describe the principal tools currently available in some form:

  • (unnamed) - Mulliken populations, density of states, projected density of states
    Principal author: Art Edwards (AFRL)
    Owner: tbd
    Required data: complex (requires Quest input file, several Quest output files, and user input)
    
    
  • OUTPOST - generates input for MOLDEN/JMOL molecular visualization
    Required data: ".hist" file from Quest job
    
    
  • BONDS - n.n. distance analysis, atom coordination analysis
    Required data: Quest main input file, Quest ".geom" file
    
    
  • RINGS - ring statistics analysis
    Required data: Quest main input file, Quest ".geom" file
    
    
  • CELLS - generates larger supercells from primitive unit cells
    Required data: interactive user input