Input files to describe crystals, molecules, and forcefields#

All input files are stored in the path PorousMaterials.PATH_TO_DATA (type into Julia). By default, this path is set to be in the present working directory (type pwd() into Julia) in a folder data/. Go inside PorousMaterials.jl/test/data to see example input files for each case below.

There will be example code snippets through the documentation showing how to load in various files. To get a feel for this we have included a Tutorial Mode in PorousMaterials.jl that sets the PorousMaterial.PATH_TO_DATA to the data folder in our testing directory. To follow along with the examples without downloading your own data simply do the following:

using PorousMaterials

set_tutorial_mode()
    ┌ Warning: PorousMaterials is now in Tutorial Mode. You have access to the testing data to experiment with PorousMaterials.
    │ To get access to your own data use: reset_path_to_data()
    └ @ PorousMaterials ~/git_files/PorousMaterials.jl/src/PorousMaterials.jl:75

Atomic masses#

Add fancy pseudo-atoms to data/atomic_masses.csv.

Peng-Robinson gas parameters#

Critical temperatures and pressures and acentric factors are stored in data/PengRobinsonGasProps.csv.