Metadata-Version: 2.1
Name: lammps-interface
Version: 0.1.3
Summary: Automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
Home-page: https://github.com/peteboyd/lammps_interface
Author: Peter Boyd, Mohamad Moosavi, Matthew Witman
License: MIT
Description: [![Build Status](https://github.com/peteboyd/lammps_interface/workflows/ci/badge.svg)](https://github.com/peteboyd/lammps_interface/actions)
        [![Docs status](https://readthedocs.org/projects/lammps-interface/badge)](http://lammps-interface.readthedocs.io/)
        [![PyPI version](https://badge.fury.io/py/lammps-interface.svg)](https://badge.fury.io/py/)
        # LAMMPS Interface
        ## Authors
        
        -   Peter Boyd
        -   Mohamad Moosavi
        -   Matthew Witman
        
        ## Description
        This program was designed for easy interface between the crystallographic
        information file (.[cif]) and the Large-scale Atomic Molecular Massively
        Parallel Simulator ([Lammps]).
        
        ## Installation
        Simply install from [PyPI](https://pypi.org/project/lammps-interface/):
        ```
        pip install lammps-interface
        ```
        
        For development purposes, clone the repository and install it from source:
        ```
        pip install -e .
        ```
        
        Note: In both cases, this adds `lammps-interface` to your `PATH`.
        
        ## Usage
        
        ### Command line interface
        To see the optional arguments type:
        ```
        lammps-interface --help
        ```
        To create [Lammps] simulation files for a given cif file type:
        ```
        lammps-interface cif_file.cif
        ```
        This will create [Lammps] simulation files with UFF parameters.
        
        ### Jupyter notebook
        In order to integrate lammps-interface into your project, check out the Jupyter notebooks provided in [`/notebooks`](./notebooks) for usage examples.
        
        ## License
        MIT license (see [LICENSE](LICENSE))
        
        ## Citation
        The publication associated with this code is found here:
        
        Boyd, P. G., Moosavi, S. M., Witman, M. & Smit, B. Force-Field Prediction of Materials Properties in Metal-Organic Frameworks. J. Phys. Chem. Lett. 8, 357–363 (2017).
        
        https://dx.doi.org/10.1021/acs.jpclett.6b02532
        
        [Lammps]: http://lammps.sandia.gov/
        [cif]: https://en.wikipedia.org/wiki/Crystallographic_Information_File
        
Platform: UNKNOWN
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Description-Content-Type: text/markdown
Provides-Extra: docs
Provides-Extra: tests
