GFN1-xTB.jl

GFN1-xTB single point energy calculator.

GFN1-xTB.jl is the tight-biniding quantum chemistry code.
More about the method: https://doi.org/10.1021/acs.jctc.7b00118.
This project is done as the part of Remote Computatinoal Project course of the EMTCCM Master 2023.
Author: Zarko Ivkovic, Univeristy of Barcelona, zivkoviv7 AT alumnes.ub.edu
December 2023

Installation instructions

Recommended Julia: Stable release v1.9.3 or newer

To install, download the GFN1-xTB.jl source with:

$ git clone https://github.com/zarkoivkovicc/GFN1-xTB.jl.git

Now change into the GFN1-xTB.jl directory with

$ cd GFN1-xTB.jl

To use GFN1-xTB.jl, you need to instantiate all dependencies with:

$ julia --project
julia> ]
(GFN1-xTB) pkg> instantiate

Alternatively, if you want to use this code from the main julia environment, you can download dependencies manually:

$ julia
julia> ]
(@v1.9) pkg> add ArgParse Memoization

If you decide to use this option, you don't have to type --project every time you want to run GFN1-xTB.jl

Running tests

Tests are stored in the 'test' folder. To run the tests, use the following command from the main directory

$ julia --project test/runtests.jl