Metadata-Version: 2.1
Name: gulp_setup
Version: 0.1.0
Summary: A python script to convert any ase input file to gulp (.gin)
License: MIT
Author: Dinga Wonanke
Requires-Python: >=3.6,<4.0
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Dist: ase (>=3.18.0,<4.0.0)
Description-Content-Type: text/markdown

# 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.
<!-- For instance, in the example below, a folder called input will be created and the files input.cif and input.gin will be created in the same folder. -->

```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 !!!





