added a new parameter for aprun command

softmaterialslab / nanoconfinement-md

This code allows users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure.

Apache License 2.0

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Closed kadupitiya closed 6 years ago

kadupitiya commented 6 years ago

added a new parameter(-d) for aprun command and removed unwanted export from the jobscript