FAQ#

How do I type out the math symbols? e.g. box.α?

Julia supports unicode input! Type box.\alpha, then hit tab. Voilà. There is a vim extension for Julia here.

How do I run as a script in the command line?

It is instructive to first run an example in the Julia REPL so you can print out and interact with attributes of your forcefield, framework, and molecule to ensure they are correct. If you want to then run the Julia code in the command line, simply put the commands in a text file with a .jl extension and run in terminal as julia my_script.jl. For parallelization in adsorption_isotherm and henry_coefficient, call e.g. 4 cores with julia -p 4 my_script.jl.

Can I use PorousMaterials.jl in Jupyter Notebook/ Jupyter Lab?

Yes! See here.

How can I convert my .cif into P1 symmetry for PorousMaterials.jl?

We hope someone will contribute this feature to PorousMaterials.jl eventually. For now, you can use OpenBabel:

obabel -icif non-P1.cif -ocif -O P1.cif --fillUC strict