semvec/pypi-packages huggingface dataset:
HTPolyNet 1.0.9
Automated MD System Builder for Amorphous Network Polymers
Requires Python: >=3.9

# HTPolyNet
> High-Throughput Polymer Network Atomistic Simulations

HTPolyNet is a Python utility for generating atomistic models of cross-linked polymer networks together with appropriate topology and parameter files required for molecular dynamics simulations using Gromacs.  It is intended as a fully automated system builder requiring as inputs only the molecular structures of any monomer species, a description of the polymerization chemistry, and a handful of options describing desired system size and composition.  HTPolyNet uses the Generalized Amber Force Field for atom-typing and parameter generation.

## Installation

From PyPI:
```bash
pip install htpolynet
```

From source:
```bash
git clone git@github.com:AbramsGroup/HTPolyNet.git
cd HTPolyNet
pip install -e .
```

Once installed, the user has access to the main ``htpolynet`` command.

IMPORTANT NOTE: The programs ``antechamber``, ``parmchk2`` and ``tleap`` from AmberTools must be in your path.  These can be installed using the ``ambertools`` package from ``conda-forge`` or compiled from source.

## Documentation

Please consult documentation at [abramsgroup.github.io/HTPolyNet](https://abramsgroup.github.io/HTPolyNet/).

## Release History
* 1.0.9
   * ``minimum_bondcycle_length`` parameter added to allow for cyclic polymerization above a certain threshold length
   * bugfixes: 
     * rings not transferred from monomer templates if they are pre-parameterized
     * atom indexes in bondchain structure not remapped after atom deletion
* 1.0.8
    * uses ``chordless_cycles`` to find rings; ringidx no long unique atom attribute; improved ring-pierce detection
* 1.0.7.2
    * moved Library package to resources subpackage of HTPolyNet.HTPolyNet
* 1.0.6
    * gmx-style analyze subcommand added
* 1.0.5
    * Post-build MD simulations and plotting functionalities added
* 1.0.2
    * Enhanced molecule-network graph drawing in the plot subcommand
* 1.0.1
    * Fixed atom index assignment issue for systems with more than 100,000 atoms
* 1.0.0
    * First release
* 0.0.1
    * Initial beta version

## Meta

Cameron F. Abrams – cfa22@drexel.edu

Distributed under the MIT license. See ``LICENSE`` for more information.

[https://github.com/cameronabrams](https://github.com/cameronabrams/)

[https://github.com/AbramsGroup](https://github.com/AbramsGroup/)

## Contributing

1. Fork it (<https://github.com/AbramsGroup/HTPolyNet/fork>)
2. Create your feature branch (`git checkout -b feature/fooBar`)
3. Commit your changes (`git commit -am 'Add some fooBar'`)
4. Push to the branch (`git push origin feature/fooBar`)
5. Create a new Pull Request
ConfigIniGUI 0.0.1
A Python Web GUI for any projects Config Ini File.

# PythonConfigIniGUI
A Python Web GUI for any projects Config Ini File.
So you can easily edit your config ini file from a web interface.

## About this repository

This repository is a Python Web GUI for any projects Config Ini File.
So you can easily edit your config ini file from a web interface.

## How to use it

Import the `ConfigIniGUI` class from the `configinigui` module and create an instance of it with the path of your config ini file as parameter.

```python
from configinigui import ConfigIniGUI

configinigui = ConfigIniGUI('path/to/your/config.ini')
configinigui.run()
```

Then, open your web browser and go to `http://localhost:5000`.

You can also specify the port of the web server by passing the `port` parameter to the `run` method.

```python
configinigui.run(port=8000)
```

## How to install it

You can install this package from the Python Package Index (PyPI) using pip.

```bash
pip install configinigui
```

## How to contribute

If you want to contribute to this project, you can fork this repository and create a pull request with your changes.

## How to report a bug

If you find a bug in this project, you can open an issue in this repository.
Please provide a detailed description of the bug and the steps to reproduce it.

## How to request a feature

If you want to request a feature, you can open an issue in this repository.
Please provide a detailed description of the feature you want and why you need it.

## License

This project is licensed under the MIT License - see the [LICENSE](LICENSE) file for details.