| Name | gulp_setup JSON |
| Version |
0.1.5
JSON |
| download |
| home_page | None |
| Summary | A python script to convert any ase input file to gulp (.gin) |
| upload_time | 2025-11-05 21:30:55 |
| 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.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# 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
```bash
pip install gulp_setup
```
### Install from GitHub
Step 1: Clone the repository
```bash
git clone https://github.com/bafgreat/gulp_setup.git
```
Step 2: Move into the folder
```bash
cd gulp_setup
```
Step 3: Install the package
```bash
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.
```bash
gulp_setup_folder folder
```
### Create a single input file
If you do not want to create individual folders for each input file, simply run:
```bash
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:
```bash
gulp_setup_file input.cif -op conp
```
This will trigger lattice optimization.
## Running GULP
If you have GULP installed, you can simply run it as follows:
```bash
gulp < input.gin > input.got
```
or
```bash
~/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](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 I may have some knowledge to guide you.
## Enjoy gulping
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"description": "# Gulp Input Setter\n\nA simple Python module for creating GULP input files from CIF structures.\n\n## Installation\n\nThe installation is very straightforward. Follow the steps below.\n\n### Dependencies\n\nThe only dependency is:\n\n- ase (Atomic Simulation Environment)\n\n### Install from PyPI\n\n```bash\npip install gulp_setup\n```\n\n### Install from GitHub\n\nStep 1: Clone the repository\n\n```bash\ngit clone https://github.com/bafgreat/gulp_setup.git\n```\n\nStep 2: Move into the folder\n\n```bash\ncd gulp_setup\n```\n\nStep 3: Install the package\n\n```bash\npip install .\n```\n\nThis command will install the gulp_setup Python package locally.\n\n## Usage\n\n### Create inputs from a folder of CIF files\n\nRun the command below to create a GULP input file for each CIF file in a folder.\nEach file will be placed into a folder named after the prefix of the input file name.\n\n```bash\ngulp_setup_folder folder\n```\n\n### Create a single input file\n\nIf you do not want to create individual folders for each input file, simply run:\n\n```bash\ngulp_setup_file input.cif\n```\n\nThis 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.\n\n### Lattice optimization\n\nBy default, GULP input files are created for constant volumes (lattice not optimized).\nIf you want to optimize the lattices, add the `-op conp` argument after the name of the input file.\n\nExample:\n\n```bash\ngulp_setup_file input.cif -op conp\n```\n\nThis will trigger lattice optimization.\n\n## Running GULP\n\nIf you have GULP installed, you can simply run it as follows:\n\n```bash\ngulp < input.gin > input.got\n```\n\nor\n\n```bash\n~/src/gulp-6.0/Src/gulp < input.gin > input.got\n```\n\n## Notes\n\nThe second example assumes you have compiled GULP into a folder called `$HOME/src`.\n\nFor more information about installing GULP, visit:\n[Download GULP](https://gulp.curtin.edu.au/download.html)\n\nYou 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.\n\n## Enjoy gulping",
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