semvec/pypi-packages huggingface dataset:
starpolymers 2.1.0
Package for creating polymers for simulation
Requires Python: >=3.5

# `starpolymers`

`starpolymers` is a Python Library used for generating LAMMPS input files and analysing LAMMPS output files, in dump formats and other formats. Additionally, there are scripts used for interacting with Colvars input/output files. 

The package is used to generate molecules and LAMMPS configuration files that follow the `atom_style full` convention. User-defined molecules can be added if the package is installed manually

## Features

- Create LAMMPS system containing 'molecules'
- Molecules include salt, linear polyelectrolytes, star polymers
- Use a template LAMMPS input file and change the variables
- Generate a Colvars input file for free energy calculations
- Import LAMMPS dump files

### Upcoming

- Analysis on dump files
- Plotting tools
- Custom molecules without manual installation

## Installation

### pip

Star Polymers is available on PyPi and can be installed using:

    pip install starpolymers


### conda

From v1.1.3 it will be possible to install `starpolymers` using anaconda, via conda-forge:

    conda install starpolymers -c conda-forge

### manual installation

To install the package manually run the following commands:

    git clone https://github.com/debeshmandal/starpolymers.git
    cd starpolymers
    pip install . -vv

Alternatively, since the package is written entirely in Python, one can clone the package and append the path to the `$PYTHONPATH` environment variable.

## Usage

A variety of examples can be found in the `./test` folder which contains tests for generating files. Notably the `config` and `input_files` subfolders contain examples of generating files needed to create LAMMPS systems and run simulations.

### Example

    import starpolymers
    lammps_system = starpolymers.generators.System(50)
    molecules = starpolymers.generators.MoleculeFactory([
            {
                'molecule' : 'salt', 
                'concentration' : 100, 
                'anion' : 1, 
                'cation' : 1
            }
        ])
    lammps_system.add_molecules(molecules)
    config_file = starpolymers.generators.ConfigFile(system)
    config_file.write('config.dat')
TheAlgorithms-pkg 0.0.5
A sample package to demonstrate how the packaging work
Requires Python: >=3.6

#Library Package

This package is prototype to demonstrate how the finally product will be package up.
Currently included in the package folder are some implemetation from the GitHub project plus one additional algorithm not in the project:
* caesar_cipher.py
* vigenere_cipher.py
* xor_cipher.py
* autokey_cipher.py (new)
TheAlgorithms-pkg-YOUR-USERNAME-HERE 0.0.2
A sample package to demonstrate how the packaging work
Requires Python: >=3

#Library Package

This package is prototype to demonstrate how the finally product will be package up.
Currently included in the package folder are some implemetation from the GitHub project plus one additional algorithm not in the project:
* caesar_cipher.py
* vigenere_cipher.py
* xor_cipher.py
* autokey_cipher.py (new)