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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
5 stars 13 forks source link

Changed the input parameters and completion printing added #29

Closed kadupitiya closed 6 years ago

smarru commented 6 years ago

@kadupitiya just to be sure, at this point you just moved all user inputs into a function inside but still have them as is right? Want to know if you are still planning to work on the higher level user inputs if not i can make those changes.

kadupitiya commented 6 years ago

@smarru Yes I did move those and did the mapping for X and Y as instructed. Now the program can take these parameters as we discussed. ./md_simulation_confined_ions -Z 3 -p 1 -n -1 -c 0.5 -d 0.714 -S 1000000 You can also submit all the parameters as it was earlier. I am sorry but I dont understand what you do mean by higher level user inputs. Thanks

smarru commented 6 years ago

@kadupitiya I had some new learnings with rappture. Basically we cannot avoid but to have a wrapper script. We can talk more tomorrow, but for now, lets please hold on on this PR. We may be need to adjust this a bit after discussing it tomorrow.

kadupitiya commented 6 years ago

Okay. Thank you!