Metadata-Version: 2.1
Name: musconv
Version: 0.0.2
Summary: Generate supercell and check supercell convergence with SCF forces
Home-page: https://github.com/positivemuon/musconv
Author: Ifeanyi John Onuorah
Author-email: 
License: MIT
Platform: UNKNOWN
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3.8
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Physics
Description-Content-Type: text/markdown
Requires-Dist: pymatgen
Requires-Dist: ase
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: pymatgen-analysis-defects ; python_version >= "3.8"

# musconv

musconv is a python package for generating near cubic supercells and for checking the convergence of a supercell size with respect to atomic forces induced by an interstitial impurity at a Voronoi site.

|     | |
|-----|----------------------------------------------------------------------------|
|Latest release| [![PyPI version](https://badge.fury.io/py/musConv.svg)](https://badge.fury.io/py/musConv) [![License](https://img.shields.io/github/license/positivemuon/musConv.svg)](https://pypi.org/project/musConv/) |

## Installation
1.) Install from [pypi](https://pypi.org/project/musconv/0.0.1/) as;

```pip install musconv```


2.) Install the repository as:

```
git clone https://github.com/positivemuon/musconv.git
cd musconv/
python setup.py install
```



## Available Scripts
```
musConv/
    ├── __init__.py
    └── supcgen.py
    └── chkconv.py
```

## i.) supcgen.py

Generates a nearly cubic supercell (SC) using the pymatgens [CubicSupercellTransformation](https://pymatgen.org/pymatgen.transformations.advanced_transformations.html). Inserts an intersitial atom (default is hydrogen) in the supercell
at a Voronoi interstitial site. One of it methods initializes the  supercell generation and the other re-initializes generation of a
larger supercell-size than the former.

To quickly run the script if installed try;

 ```python examples/run_supcgen.py```

when not installed try:

```python musconv/supcgen.py examples/LiF.cif```


## ii.) chkconv.py

This script checks if a supercell (SC) size is converged for muon site calculations
using results of unrelaxed atomic forces from a one shot DFT SCF calculation
or other potential. Structure input is an ase Atom data while forces as array data.

To quickly run the script if installed try;

```python examples/run_chkconv.py```

or

```python examples/run_chkconv2.py  examples/LiF.cif```

when not installed try:

```python musconv/chkconv.py examples/LiF_p1.cif examples/LiF_p1_forces.txt```


