Metadata-Version: 2.1
Name: lammps-interface
Version: 0.1.2
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
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        [![Docs status](https://readthedocs.org/projects/lammps-interface/badge)](http://lammps-interface.readthedocs.io/)
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        # 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 implement module to your project check out Jupyter notebooks provided in this repository in `/notebooks` for usage examples.
        
        ## Licence
        MIT licence (see LICENCE file)
        
        ## 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
        
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Description-Content-Type: text/markdown
Provides-Extra: docs
