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psqs

quantum chemistry ProgramS and Queuing systemS

Description

This is a crate for Rust interfaces to quantum chemistry programs (like Molpro, Gaussian, and MOPAC) and queuing systems like Slurm and PBS. It contains traits defining the high-level behavior of these Programs and Queues, as well as concrete implementations for the aforementioned programs. The list of currently supported programs is as follows:

Programs

The following quantum chemistry programs are supported:

Queuing systems

The following queuing systems are supported:

  • Slurm
  • PBS