just changed the basic structure of the project to support mpi

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

I only added basic required class changes and file handling to support mpi. I will add the mpi-openMP paralleled code in next version.

kadupitiya commented 6 years ago

@jadhao Please check this out.

kadupitiya commented 6 years ago

Thank you. I will send next pull request as soon as you complete this.

jadhao commented 6 years ago

All looks good after our comments.