Gulp input setter

A simple python module for creating gulp input files

Installation

The installation is very simple. Follow the set of instructions

Dependencies

The only dependencies is 'ase'

step 1:

Clone the folowing git repository https://github.com/bafgreat/gulp_setup.git

step 2:

cd gulp_setup

step 3:

pip install .

The above command will install gulp_setup python package.

USAGE

Create input from folder containing cif

Run the command below to create a gulp input file on a folder containing several cif files. The file created will be moved into a folder containing the prefix of the input file name.

gulp_setup_folder folder

Simply create file

If you do not want to create individual folders for each input file, you can simply run the command below.

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

The above examples only create gulp input files for constant volumes meaning that the lattices are not optimized. If you want to optimize the lattices then add the -op conp argument after the name of the input file. e.g.

gulp_setup_file input.cif -op conp

This will trigger the lattice optimization.

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

N.B

The latter example will work if your gulp executable are in a folder called $HOME/src. If you require more information about installing gulp checkout the following link https://gulp.curtin.edu.au/download.html . You can also email me if you have trouble with your installation. I am not an expert but might have a little knowledge on how to guide you.

bafgreat/gulp_setup