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