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SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials
GNU General Public License v3.0
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`henry_coefficient` results dict missing info #211

Open eahenle opened 2 years ago

eahenle commented 2 years ago

the results dictionary should contain the info in the file name (e.g. the name of the gas species) to make dealing with them simpler

eahenle commented 2 years ago

also, muVT results should contain ALL parameters used in the simulation. Currently, there is no way to tell what mixing rules, equation of state, or cutoff distance were used, and this can lead to dissimilar simulation results becoming intractably comingled