search

bjmorgan / kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.
https://kinisi.readthedocs.io
MIT License
53 stars 11 forks source link

Memory limit #12

Closed arm61 closed 2 years ago

arm61 commented 2 years ago

This PR introduces a memory limit parameter that will stop the analysis if the memory limit is going to be reached. This should improve the usability of kinisi on HPC resources and stop kinisi crashing local compute.