Metadata-Version: 2.1
Name: starpolymers
Version: 2.1.0
Summary: Package for creating polymers for simulation
Home-page: https://github.com/debeshmandal/starpolymers
Author: Debesh Mandal
License: UNKNOWN
Description: # `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')
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.5
Description-Content-Type: text/markdown
