Shakir MNTF
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
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 for full terms.
1 maintainer
Metadata
1 maintainer
Release files for shakir-mntf 1.0.2
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| shakir_mntf-1.0.2.tar.gz | 72.1 kB | Without provenance | Details for shakir_mntf-1.0.2.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| shakir_mntf-1.0.2-py3-none-any.whl | Python 3 | none | any | Details for shakir_mntf-1.0.2-py3-none-any.whl |
Total release size: 157.0 kB
Release files / shakir_mntf-1.0.2.tar.gz
| Download URL | shakir_mntf-1.0.2.tar.gz |
|---|---|
| Size | 72.1 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
b3dd28823193f49a01ac91cfee0fc6da18f205042bc2166f2c593ba9a84067ef
|
|
BLAKE2b-256 checksum How to use checksums |
2479ba2029d1e48cca7b212c090646624ea84b42ce78dd82e0136ea9aee26ad8
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.12.12
|
Release files / shakir_mntf-1.0.2-py3-none-any.whl
| Download URL | shakir_mntf-1.0.2-py3-none-any.whl |
|---|---|
| Size | 84.9 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
2423c790b12dbde89b91e199611338df40c30c61b53dd79c46912b45a6867c43
|
|
BLAKE2b-256 checksum How to use checksums |
4244222c19453862340bd246a583f5a9d0caa4f5bca527328cbd95dbe11db9a4
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.12.12
|
Security for shakir-mntf 1.0.2
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
No provenance found
None of the files in this release were uploaded with provenance metadata.
A note on package security
PyPI is a repository for distributing packages, not a service for auditing them. While third-party security researchers and our staff do their best to detect and remove malicious packages, PyPI cannot guarantee the quality, security or suitability of any given package.
To learn more about protecting yourself from malicious actors, visit our package security documentation.
