A pure-Julia package for classical molecular modeling of adsorption in porous crystals such as metal-organic frameworks (MOFs).
🔨 Compute the potential energy of a molecule at particular position and orientation inside of a porous crystal
🔨 Write a potential energy grid of a molecule inside a porous material to visualize binding sites
🔨 Compute the Henry coefficient of a gas in a porous crystal
🔨 Run grand-canonical Monte Carlo simulations of gas adsorption in a porous crystal
Designed for high-throughput computations to minimize input files and querying results from output files. User-friendly. Instructive error messages thrown when they should be. Well-documented. Easy to install.
In development, please contribute, post issues 🐛, and improve!
Installation#
-
Download and install the Julia programming language, v1.0.
-
In Julia, open the package manager (using
]
) and enter the following:
add PorousMaterials
- In Julia, load all functions in
PorousMaterials.jl
into the namespace:
using PorousMaterials # that's it
Tests#
Run the unit-ish tests in the script tests/runtests.jl
manually or type Pkg.test("PorousMaterials")
into Julia.
Direct tests for Henry coefficients and grand-canonical Monte Carlo simulations take much longer and are found in tests/henry_test.jl
and tests/gcmc_test.jl
.