There are many reasons why interfaces between different software packages are necessary, and these can have quite distinct requirements for an interface. For example, an interface which is to provide intermediate data from established models for use in rapid prototyping of new methods must be efficient in the sense of requiring the minimum learning curve and effort of a programmer to access the required information. On the other hand, an interface which is intended to allow one program to use models from another as part of production calculations must be efficient in terms of communications overhead and computational cost. I will present our approach to this problem, which attempts to address the broad range of issues with a solution which is 1) straightforward to use, requiring a minimal learning curve. 2) efficient enough for production calculations 3) general enough to permit interfaces with multiple programs which provide similar functionality 4) agnostic with respect to implementation language(s) used 5) sufficiently modular that the algorithms and data structures within each program can be altered and improved without disrupting existing communications between programs. I will present examples demonstrating the use of this approach for several different purposes. The development of our interface has been an evolutionary process, so I will also discuss some surprises that arose during its development as well as some design choices which appeared to be reasonable but ran into practical problems. These illustrate issues which are likely to arise in other efforts to address the same general problems. Finally, I will present some of the remaining issues which are particularly difficult to solve in a general way or which cannot be addressed without more direct communication between people maintaining different implementations of the models.

Modular and efficient interfacing of computational chemistry programs

2019 Spring National Meeting

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