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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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parametrize output and datafile names and path #34

Closed smarru closed 6 years ago

smarru commented 6 years ago

Currently the outputfiles and datafiles are hard coded in the code. It will be nice to pass the path and file name as arguments and the program can use defaults when no such arguments are sent.

jadhao commented 6 years ago

we have followed the structure of executable in bin (or wherever it is on the HUB zero); we use ../data/xxx to hard code the output path still. tell us what should we do if you want to have dynamic path variables?

the issue is still open. we need to know the hierarchy of the directories. we could not see where the executable is on the nanohub. it is not in bin.

jadhao commented 6 years ago

@kadupitiya @smarru related to this issue, should we change the path to make dataclean to "../data/*.dat"? could be useful at the developer end.

jadhao commented 6 years ago

@kadupitiya @smarru i thikn this issue can be closed now as we have enough knowledge about what is going on.

jadhao commented 6 years ago

@smarru i prefer the person who opened the issue close it :)

smarru commented 6 years ago

yes @jadhao I think this can be closed as @kadupitiya is addressing it in the PR he is about to submit.

kadupitiya commented 6 years ago

Yes. It is almost done. :)