A model based assistant for quantum chemistry programs

OMNIFACE is an object-based environment that assists the user in the preparation of the input files for quantum-chemical programs. These programs share the same conceptual domain, but the formalisms used to set up the desired computation are different from one application to the other. In order to set up the computation, the user has to prepare an input file containing the values for a number of different parameters. This task can be very complex because of the large number of parameters to choose from and because of the constraints existing among them. A constraint violation can lead to a job abortion or to wrong results. OMNIFACE supplies a uniform and friendly environment that allows the user to experiment with possible configurations of parameters and with different applications. It includes a domain model that is used to specify the desired computation working on concepts typical of computational chemistry. A distributed object-oriented constraint checking system ensures the overall consistency of the resultant input file.