Gulp Input Setter

A simple Python module for creating GULP input files from CIF structures.

Installation

The installation is very straightforward. Follow the steps below.

Dependencies

The only dependency is:

• ase (Atomic Simulation Environment)

Install from PyPI

pip install gulp_setup

Install from GitHub

Step 1: Clone the repository

git clone https://github.com/bafgreat/gulp_setup.git

Step 2: Move into the folder

cd gulp_setup

Step 3: Install the package

pip install .

This command will install the gulp_setup Python package locally.

Usage

Create inputs from a folder of CIF files

Run the command below to create a GULP input file for each CIF file in a folder. Each file will be placed into a folder named after the prefix of the input file name.

gulp_setup_folder folder

Create a single input file

If you do not want to create individual folders for each input file, simply run:

gulp_setup_file input.cif

This command will create an input.gin file in the same folder. This is useful when you do not want to create multiple folders for each input file.

Lattice optimization

By default, GULP input files are created for constant volumes (lattice not optimized). If you want to optimize the lattices, add the -op conp argument after the name of the input file.

Example:

gulp_setup_file input.cif -op conp

This will trigger lattice optimization.

If you wish to setup gulp to compute mechanical properties of say a MOF, run the following command

gulp_setup_mechanical input.cif

The same command can be ran on folder containing a list of files.

gulp_setup_mechanical folder_name

Running GULP

If you have GULP installed, you can simply run it as follows:

gulp < input.gin > input.got

or

~/src/gulp-6.0/Src/gulp < input.gin > input.got

Notes

The second example assumes you have compiled GULP into a folder called $HOME/src.

For more information about installing GULP, visit: Download GULP

You can also email me if you have trouble with your installation. I am not an expert but I may have some knowledge to guide you.

Enjoy gulping