data labels for adsorption data obtained using simulations

[nakulrampal]

Let me begin first by thanking you (@jackevansadl and team) for coming up with such a valuable tool for the adsorption community - I think it'll be really helpful :thumbsup:

I was wondering if it would a good idea to have data tags particularly for simulation data, along the lines of something like:

_simln_operator
_simln_software
_simln_adsorptive
_simln_temperature

Happy to work on an implementation for this if everyone agrees - Thanks! :relaxed:

[jackevansadl]

Thank you @nakulrampal. I think it would be a great addition to include metadata related to simulation data. I would suggest that we use the existing data names to define operator, adsorptive, temperature but could include "smln" data names to detail the important information from the simulation.

These could include:

• software and version number
• number of production cycles
• number of initialization cycles
• adsorptive model
• forcefield

It could be relatively easy to parse this information from simulation output files.