Metadata-Version: 2.1
Name: lammps-cython
Version: 0.3.3
Summary: Pythonic Wrapper to LAMMPS using cython
Home-page: https://gitlab.com/costrouc/lammps-cython
Author: Christopher Ostrouchov
Author-email: chris.ostrouchov+lammps@gmail.com
License: MIT
Download-URL: https://gitlab.com/costrouc/lammps-cython/-/archive/master/lammps-cython-master.zip
Description: # lammps-cython
        
        A cython wrapper around lammps. Lammps is a great molecular dynamics
        package that currently does not have a convenient way to run. The goal
        of this project is to put an opinionated wrapper around LAMMPS (the
        good parts) and allow the user to easily extend it's functionality in
        python. The api should feel very similar to
        [HOOMD](https://codeblue.umich.edu/hoomd-blue/). Full documentation
        can be found at
        [lammps-python](http://chrisostrouchov.com/projects/lammps-python).
        
        # Features
        
         - Full MPI support
         - Pythonic API inspired by
         [HOOMD](https://codeblue.umich.edu/hoomd-blue/)
         - Supports Python 2 and 3
         - Heavily documented and tested
         - Elimination of unnecessary file I/O
         - Run lammps regularly (use "-i" instead of stdin)
        ```python
        from lammps import Lammps
        import sys
        Lammps(args=sys.args)
        ```
        
        # Install
        First install all the dependencies. You must install an MPI
        implementation separately.
        > `pip install -r requirements.txt`
        
        Edit the lammps.cfg to have the correct directories and
        filenames. Often times the lammps.cfg does not require much editing.
        > `python setup.py install`
        
        Soon I will make the package available on PIPY so that it can be
        installed via `pip install lammps`.
        
        ## Installing LAMMPS Ubuntu
        I will attempt to keep this current (1/10/2016) on how to install in
        Ubuntu. Should work similarly for Linux distributions. I am not
        knowledgeable on how to install on OSX or Windows (maybe this will
        change). Run these commands most likely as a super user. If you are
        working on a cluster it is a good chance that you will not need to
        install the dependencies.
        
        ```bash
        sudo apt install mpich libfftw3-dev libpng-dev libjpeg-dev
        ```
        
        Assuming the dependencies are installed lammps should be __very__ easy
        to install.
        
        ### Building Library
        Since we are using python to execute lammps we do not need to make the
        LAMMPS executable.
        
        ```bash
        cd <lammps_download_folder>/src
        make mode=shlib ubuntu
        ```
        
        Honestly this make configuration should work for most systems.
        
        # Dependencies
        
        - Some MPI implementation (preferably implementing the MPI3 api)
        - [mpi4py](https://bitbucket.org/mpi4py/mpi4py/)
        - [numpy](http://www.numpy.org/)
        - [cython](http://cython.org/)
        
        # Documentation
        
        For a full reference of the
        [lammps-python](http://chrisostrouchov.com/projects/lammps-python) api.
        
Keywords: lammps,molecular dynamics,cython,wrapper,mpi
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Natural Language :: English
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Description-Content-Type: text/markdown
