Interface template

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.

Methods and capabilities

The interface implements following methods (specified by keyword 'method'):

• am1
• pm6

All the methods support calculation of following properties:

• energy

Keywords used

Keywords specific for this interface:

• template_mopac_exe

Other keywords used by this interface:

• charge
• existing_calc_dir
• job_cleanup
• method
• start_from_previous

Examples

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