A python script to convert any ase input file to gulp (.gin)
Project description
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'
From pypi
pip install gulp_setup
From git
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.
!!! Enjoy gulping !!!
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