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        "author": "Christopher Ostrouchov",
        "author_email": "chris.ostrouchov+lammps@gmail.com",
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            "Development Status :: 3 - Alpha",
            "License :: OSI Approved :: MIT License",
            "Natural Language :: English",
            "Programming Language :: Python :: 3.3",
            "Programming Language :: Python :: 3.4",
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        "description": "# lammps-cython\n\nA high-performance cython wrapper around LAMMPS. Lammps is a great\nmolecular dynamics package that has an unmatched set of potentials and\nfixes. This package offers unique features such as minimizing I/O by\nallowing direct access to thermostats and atom properties and allowing\ninteractive lammps within python interpreters such a `ipython`.  The\ngoal of this project is to put an opinionated wrapper around LAMMPS\n(the good parts) and allow the user to easily extend it's\nfunctionality in python. The api should feel very similar to\n[HOOMD](https://codeblue.umich.edu/hoomd-blue/) and is being actively\ndeveloped.\n\n<table>\n<tr>\n  <td>Latest Release</td>\n  <td><img src=\"https://img.shields.io/pypi/v/lammps-cython.svg\" alt=\"latest release\"/></td>\n</tr>\n<tr>\n  <td></td>\n  <td><img src=\"https://anaconda.org/costrouc/lammps-cython/badges/version.svg\" alt=\"latest release\" /></td>\n</tr>\n<tr>\n  <td>Package Status</td>\n  <td><img src=\"https://img.shields.io/pypi/status/lammps-cython.svg\" alt=\"status\" /></td>\n</tr>\n<tr>\n  <td>License</td>\n  <td><img src=\"https://img.shields.io/pypi/l/lammps-cython.svg\" alt=\"license\" /></td>\n</tr>\n<tr>\n  <td>Build Status</td>\n  <td> <a href=\"https://gitlab.com/costrouc/lammps-cython/pipelines\"> <img\nsrc=\"https://gitlab.com/costrouc/lammps-cython/badges/master/pipeline.svg\"\nalt=\"gitlab pipeline status\" /> </a> </td>\n</tr>\n<tr>\n  <td>Binder Notebooks</td>\n  <td><a href=\"http://mybinder.org/v2/gh/costrouc/lammps-cython-notebooks/master?urlpath=lab/tree/notebooks/basic.ipynb\"><img src=\"https://mybinder.org/badge.svg\" alt=\"binder notebooks\"/></a></td>\n</tr>\n</table>\n\n\n# Documentation\n\nFull documentation can be found at\n[lammps-cython](https://costrouc.gitlab.io/lammps-cython/).\n\n# Features\n\n - Full MPI support\n - Pythonic API inspired by\n [HOOMD](https://codeblue.umich.edu/hoomd-blue/)\n - Supports Python 2 and 3\n - Heavily documented and tested\n - Elimination of unnecessary file I/O for thermostats and atoms properties\n\nA neat feature of the wrapper is that lammps can be run regularly\nusing the following script (use \"-i\" instead of stdin). This is the\ncommand `pylammps` when the package is installed.\n\n```python\nfrom lammps import Lammps\nimport sys\nLammps(args=sys.args)\n```\n\n# Installation\n\n`lammps-cython` has several options for installation. The easiest way\nis using the provided docker containter image\n[costrouc/lammps-cython](https://hub.docker.com/r/costrouc/lammps-cython/)\nor `conda install`.There is no plan to support pip wheels. Other\nmethods require manual installation of lammps. Detailed installation\nare provieded in the\n[documentation](https://costrouc.gitlab.io/lammps-cython/installation.html). If\nyou have any issues with installation be submit an issue at the\n[gitlab repository](https://gitlab.com/costrouc/lammps-cython/).\n\n - conda: `conda install -c costrouc -c conda-forge lammps-cython`\n - docker: `docker pull costrouc/lammps-cython:latest`\n\nOtherwise the general path to installation is install [LAMMPS as a\nshared\nlibrary](http://lammps.sandia.gov/doc/Section_start.html#start-4) then\nedit `~/.config/lammps-site.cfg` to include the paths of necissary\nlibraries. See example below.\n\n``` ini\n[lammps]\nlammps_include_dir = /usr/local/include/lammps/\nlammps_library_dir = /usr/local/lib/\n# true library filename is liblammps.so notice lib and .so are removed\nlammps_library = lammps\n\n# use mpic++ -showme to list libraries and includes\n[mpi]\nmpi_include_dir = /usr/lib/x86_64-linux-gnu/openmpi/include\nmpi_library_dir = /usr/lib/x86_64-linux-gnu/openmpi/lib\n# no necissarily needed (default are mpi, mpi_cxx)\nmpi_library     = mpi\n```\n\nThen `pip install lammps-cython` should just work.\n\n## Conda Image\n\nThe conda image is built only for linux and python versions (3.5,\n3.6). There is no plan to support Windows due to `MPI` being a\ndependency. However, if OSX is needed please raise an issue. \n\n`conda install -c costrouc -c conda-forge lammps-cython`\n\n## Docker Image\n\nThe docker image\n[costrouc/lammps-cython](https://hub.docker.com/r/costrouc/lammps-cython/)\nuses `python3.5` and has the library preinstalled with the executables\n`pylammps` and `lammps` available.\n\n\n# Tutorials\n\nWork is being done to show how to use the features of `lammps-cython`\nfor now just visit the [tutorial page](https://costrouc.gitlab.io/lammps-cython/tutorial.html).\n\nThese will turn to links when the tutorial exists.\n\n  - basic usage\n  - modify atom positions\n  - get forces and velocity for each atom and compute potential energy\n\n# Contributing\n\nAll contributions, bug reports, bug fixes, documentation improvements,\nenhancements and ideas are welcome! These should be submitted at the\n[Github repository](https://github.com/costrouc/lammps-cython). Github is\nonly used for visibility.\n\nContributors:\n\n  - [Chris Ostrouchov](https://github.com/costrouc) (maintainer)\n\n# License\n\nMIT",
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