Metadata-Version: 2.4
Name: shakir-mntf
Version: 1.0.1
Summary: GPU-accelerated Molecular Dynamics Simulation Software by Abdul Haseeb Shakir
Author-email: Abdul Haseeb Shakir <haseebshakir60@gmail.com>
License: Copyright (c) 2026 Abdul Haseeb Shakir. All Rights Reserved.
        
        This software and its source code ("Shakir MNTF") are the exclusive intellectual
        property of Abdul Haseeb Shakir.
        
        RESTRICTIONS:
        - You may NOT use, copy, modify, merge, publish, distribute, sublicense, or sell
          copies of this software or any portion of it without the express written
          permission of Abdul Haseeb Shakir.
        - You may NOT use this software for commercial purposes without prior written
          consent from Abdul Haseeb Shakir.
        - You may NOT claim authorship or ownership of this software or any derivative
          work based on it.
        
        PERMITTED:
        - You may view this code for personal educational reference only.
        
        For permission requests, contact the author.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED. IN NO EVENT SHALL ABDUL HASEEB SHAKIR BE LIABLE FOR ANY CLAIM,
        DAMAGES OR OTHER LIABILITY ARISING FROM THE USE OF THIS SOFTWARE.
        
Project-URL: Homepage, https://github.com/haseebshakir60-svg/Shakir-MNTF
Project-URL: Repository, https://github.com/haseebshakir60-svg/Shakir-MNTF
Keywords: molecular dynamics,simulation,LAMMPS,GPU,Lennard-Jones,force field,NVE,NVT,NPT,computational physics,materials science
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.12
Classifier: Operating System :: OS Independent
Classifier: License :: Other/Proprietary License
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.26
Requires-Dist: numba>=0.59
Requires-Dist: scipy>=1.12
Requires-Dist: PyQt6>=6.6
Requires-Dist: pyvista>=0.43
Requires-Dist: pyvistaqt>=0.4
Requires-Dist: PyOpenGL>=3.1
Requires-Dist: matplotlib>=3.8
Requires-Dist: openpyxl>=3.1
Requires-Dist: psutil>=5.9
Requires-Dist: tqdm>=4.66
Provides-Extra: gpu
Requires-Dist: cupy-cuda12x>=13.0; extra == "gpu"
Provides-Extra: ml
Requires-Dist: torch>=2.2; extra == "ml"
Provides-Extra: all
Requires-Dist: cupy-cuda12x>=13.0; extra == "all"
Requires-Dist: torch>=2.2; extra == "all"
Dynamic: license-file

# Shakir MNTF

<p align="center">
  <img src="assets/logo.svg" alt="Shakir MNTF Logo" width="180"/>
</p>

### Molecular Dynamics Simulation Software

> **© 2026 Abdul Haseeb Shakir — All Rights Reserved.**
> This software may not be used, copied, modified, or distributed without the
> express written permission of **Abdul Haseeb Shakir**.

---

## About

**Shakir MNTF** is a GPU-accelerated molecular dynamics simulation desktop
application developed entirely by **Abdul Haseeb Shakir**.

It provides a user-friendly alternative to LAMMPS with a modern dark-themed
PyQt6 interface, real-time 3D visualization, and support for multiple
ensembles, force fields, thermostats, and observables.

---

## Features

- Real-time 3D atom visualization (PyVista)
- GPU acceleration via CuPy (CUDA — tested on RTX 4060 Ti)
- Lennard-Jones & Morse force fields
- NVE / NVT / NPT ensembles
- Velocity Verlet & Leapfrog integrators
- Berendsen, Velocity Rescale & Nosé-Hoover thermostats
- Cell-linked list O(N) neighbor builder
- RDF, MSD, density profile observables
- XYZ trajectory, CSV thermodynamics & checkpoint I/O
- Preset simulations: Argon liquid, Argon gas, Copper FCC

---

## Installation

```bash
pip install -r requirements.txt
python main.py
```

**Requirements:** Python 3.12, PyQt6, Numba, NumPy, PyVista, matplotlib, CuPy (optional)

---

## Author & Credits

| Field        | Detail                    |
|--------------|---------------------------|
| **Author**   | Abdul Haseeb Shakir       |
| **Software** | Shakir MNTF               |
| **Version**  | 1.0.0                     |
| **Year**     | 2026                      |

---

## License

**© 2026 Abdul Haseeb Shakir — All Rights Reserved.**

This project is protected under a proprietary license.
**Do not use, copy, or distribute without written permission from Abdul Haseeb Shakir.**
See [LICENSE](LICENSE) for full terms.
