I’m currently working on a high-throughput method using psi4 for multiple concurrent optimisatons using mpi4py and the optking package with psi4. One issue I am occasionally running into is psi4 calculations not crashing but stopping or sometimes simply just taking too long to complete relative to others and therefore taking up resources that another calculation could use.
Essentially I’m wondering if there is a way within psi4 or optking to place a timer upon a
optking.optimize_psi4("B3LYP") or a
psi4.energy("B3LYP") function call and have it cancel a particular job if it reaches a set time limit?