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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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read in simulated adsorption isotherm data to a dataframe #144

Closed ngantzler closed 4 years ago

ngantzler commented 4 years ago

I wrote a function to take a collection output files from an adsorption_isotherm simulation over a specified pressure range and put the set of properties (determined by the user) into a DataFrame.