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    "info": {
        "author": "Oskar Weser",
        "author_email": "oskar.weser@gmail.com",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 5 - Production/Stable",
            "Environment :: Console",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
            "Natural Language :: English",
            "Operating System :: Microsoft :: Windows",
            "Operating System :: POSIX",
            "Operating System :: Unix",
            "Programming Language :: Python",
            "Programming Language :: Python :: 2.7",
            "Programming Language :: Python :: 3.5",
            "Programming Language :: Python :: 3.6",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Topic :: Scientific/Engineering :: Physics"
        ],
        "description": "# chemcoord: A python module for coordinates of molecules\n\n<table>\n<tr>\n  <td>Latest Release</td>\n  <td>\n    <a href=\"https://pypi.python.org/pypi/chemcoord\">\n    <img src=\"https://img.shields.io/pypi/v/chemcoord.svg\" alt=\"latest release\" />\n    </a>\n  </td>\n<tr>\n  <td>Package Status</td>\n  <td>\n    <a href=\"https://pypi.python.org/pypi/chemcoord\">\n    <img src=\"https://img.shields.io/pypi/status/chemcoord.svg\"\n      alt=\"status\" />\n    </a>\n  </td>\n</tr>\n<tr>\n  <td>License</td>\n  <td>\n    <a href=\"https://www.gnu.org/licenses/lgpl-3.0.en.html\">\n    <img src=\"https://img.shields.io/pypi/l/chemcoord.svg\" alt=\"license\" />\n    </a>\n  </td>\n</tr>\n<tr>\n  <td>Build Status</td>\n  <td>\n    <a href=\"https://travis-ci.org/mcocdawc/chemcoord\">\n    <img src=\"https://travis-ci.org/mcocdawc/chemcoord.svg?branch=master\"\n      alt=\"travis build status\" />\n    </a>\n  </td>\n</tr>\n<tr>\n  <td>Code Quality</td>\n  <td>\n    <a href=\"https://landscape.io/github/mcocdawc/chemcoord/master\">\n    <img  src=\"https://landscape.io/github/mcocdawc/chemcoord/master/landscape.svg?style=flat\"\n      alt=\"Code Health\" />\n    </a>\n  </td>\n</tr>\n<tr>\n  <td>Coverage</td>\n  <td>\n    <a href=\"https://codecov.io/gh/mcocdawc/chemcoord\">\n    <img src=\"https://codecov.io/gh/mcocdawc/chemcoord/branch/master/graph/badge.svg\" alt=\"Codecov\" />\n    </a>\n  </td>\n</tr>\n</table>\n\n## Website\n\nThe project's website with documentation is: http://chemcoord.readthedocs.org/\n\n\n## Features\n\n* Molecules are reliably transformed between cartesian space and\n  non redundant internal coordinates (Zmatrices).\n  Dummy atoms are inserted and removed automatically on the fly if necessary.\n* The created Zmatrix is not only a structure expressed in internal coordinates,\n  it is a \"chemical\" Zmatrix.\n  \"Chemical\" Zmatrix means, that e.g. distances are along bonds\n  or dihedrals are defined as they are drawn in chemical textbooks\n  (Newman projections).\n* Analytical gradients for the transformations between the different\n  coordinate systems are implemented.\n* Performance intensive functions/methods are implemented\n  with Fortran/C like speed using [numba](http://numba.pydata.org/).\n* Geometries may be defined with symbolic expressions using\n  [sympy](http://www.sympy.org/en/index.html).\n* Built on top of [pandas](http://pandas.pydata.org/) with very similar syntax.\n  This allows for example distinct label or row based indexing.\n* It derived from my own work and I heavily use it during the day.\n  So all functions are tested and tailored around the work flow in\n  theoretical chemistry.\n* The classes are safe to inherit from and can easily be customized.\n* [It as a python module ;)](https://xkcd.com/353/)\n\n\n## Installation guide\nA working python installation is required (2.7 and >=3.5 are possible).\n\nIt is highly recommended to use this module in combination with\n  [Ipython](http://ipython.org/) and [jupyter](http://jupyter.org/).\nThey come shipped by default with the\n  [anaconda3 installer](https://www.continuum.io/downloads/)\n\n### Unix\n\n\nFor the packaged versions, the following commands have to be executed in the\n  terminal:\n```\nconda install -c mcocdawc chemcoord\n```\nor\n```\npip install chemcoord\n```\nFor the up to date development version (experimental):\n```\ngit clone https://github.com/mcocdawc/chemcoord.git\ncd chemcoord\npip install .\n```\n\n### Windows\n\nNeither installation nor running the module are tested on windows.\nTo the best of my knowledge it should work there as well.\nJust use the same steps as for UNIX.\n\n### Changelog\n\nThe changelog can be found\n[here](https://github.com/mcocdawc/chemcoord/blob/v2.0.4/CHANGELOG.md).\n\n\n\n### Citation and mathematical background\n\nIf chemcoord is used in a project that leads to a scientific publication,\nplease acknowledge this fact by citing Oskar Weser (2017) using this ready-made BibTeX entry:\n\n```\n@mastersthesis{OWeser2017,\nauthor = {Oskar Weser},\ntitle = {An efficient and general library for the definition and use of internal coordinates in large molecular systems},\nschool = {Georg August Universit\u00e4t G\u00f6ttingen},\nyear = {2017},\nmonth = {November},\n}\n```\n\nThe master thesis including the derivation of implemented equations\nand the mathematical background can be found\n[here](https://github.com/mcocdawc/chemcoord/blob/v2.0.4/docs/source/files/master_thesis_oskar_weser_chemcoord.pdf).\n\n\n",
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