This repository has been added to the pbqff monorepo. See that repository for ongoing development.
quantum chemistry ProgramS and Queuing systemS
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:
The following quantum chemistry programs are supported:
The following queuing systems are supported:
- Slurm
- PBS