Development of a package for automating the pipeline processing of quantum- chemical calculations using GAMESS on a cluster with a slurm queuing system

Abstract

The GAMESS package is designed for computational quantum chemistry using ab initio methods. The package allows you to perform calculations in parallel on both shared and distributed memory systems. The experience of using computational quantum-chemical packages shows that it is often necessary to perform pipeline calculations, that is, such calculations in which a number of sequential calculations are automated and the results of each stage serve as input data for the next. For example, in the simplest case, the geometry of the calculated molecule is first optimized, and then some other calculation in which the coordinates optimized at the first stage serve as the initial ones. Existing wrappers for quantum-chemical packages, such as MacMolPlt, Avogadro and a number of others, only allow visualizing the results of calculations or help to compose input files for calculations. Therefore, it was decided to write our own wrapper for GAMESS, which performs the task of automating and pipelining calculations. At the same time, it is necessary that such a program also be able to work with the cluster queuing system - in our case, Slurm.