Packmol.jl

Currently this Julia package serves as a multi-platform runner for packmol. In the future this will be an independent package with a faster and improved version of the Packmol package.

Installation

1. Install Julia in your system, with juliaup

2. Launch julia and install this package:

julia> import Pkg; Pkg.add("Packmol")

Usage

Interactive use

Run packmol in your input file with:

julia> using Packmol

julia> run_packmol()

This will open a file browser, from which you can choose the input file for packmol. Packmol will run immediately once the file is open.

Alternativelly, you can provide the path to the file explicitly, with:

julia> run_packmol(raw"C:\users\my_user\my_files\my_input_file.inp")

Scripting

For command-line usage, we suggest the following procedure:

Start Julia and create an environment where packmol is installed:

julia> import Pkg

julia> Pkg.activate("Packmol", shared=true)

julia> Pkg.add("Packmol")

julia> exit()

Next, copy this into a packmol.jl file:

import Pkg; Pkg.activate("Packmol", shared=true) # Activate Packmol environment
using Packmol
for input_file in ARGS
    run_packmol(input_file)
end

This script can be executed from the command line with

julia packmol.jl packmol_input1.inp packmol_input2.inp

to run packmol for one or more input files.

To keep Packmol up-to-date, use:

julia> import Pkg; Pkg.activate("Packmol"; shared=true); Pkg.update()

(or type ] activate @Packmol and then ] up, at the julia> prompt).

Additionally, it is possible to disable the loading of the file-dialog machinery by setting the system environment variable PACKMOL_GUI="false". This might be important to run packmol through this interface in computers without a GUI.