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, write a script like:

import Pkg; Pkg.activate("Packmol", shared=true) # Activate Packmol environment
using Packmol
input_file = raw"C:\users\my_user\my_files\my_input_file.inp" 
run_packmol(input_file)

This script can be executed from the command line with

julia script.jl

If you want to run packmol in multiple files, a vector of files can be provided:

import Pkg; Pkg.activate("Packmol", shared=true) # Activate Packmol environment
using Packmol
input_files = [
    raw"C:\users\my_user\my_files\my_input_file1.inp",
    raw"C:\users\my_user\my_files\my_input_file2.inp", 
    raw"C:\users\my_user\my_files\my_input_file3.inp",
]
for input_file in input_files
    run_packmol(input_file)
end