| Name | gulp_setup JSON |
| Version |
0.1.1
JSON |
| download |
| home_page | None |
| Summary | A python script to convert any ase input file to gulp (.gin) |
| upload_time | 2024-07-30 10:24:16 |
| maintainer | None |
| docs_url | None |
| author | Dinga Wonanke |
| requires_python | <4.0,>=3.6 |
| license | MIT |
| keywords |
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
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| Travis-CI |
No Travis.
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| coveralls test coverage |
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|
# 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.
<!-- 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 !!!
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