This simple interface serves as a template for development of interfaces to new external programs. As a demonstration, it provides very simple access to the MOPAC2012 program (which is covered by a separate full-featured interface).
Details are provided as comments in the source code which can be found in the cuby4 direcory in the file interfaces/template/template.rb.
The following examples, along with all other files needed to run them, can be found in the directory cuby4/interfaces/template/examples
#=============================================================================== # Template interface example #=============================================================================== # The template interface is a simplified version of the Mopac interface # Here, a single-point AM1 calculation of water molecule is shown # Calculation specification job: energy interface: template method: am1 # Interface setup - path to MOPAC2012 template_mopac_exe: /home/rezac/bin/MOPAC2012/MOPAC2012.exe # System calculated geometry: A24:water charge: 0