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
.