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        "author": "Felipe S. S. Schneider",
        "author_email": "schneider.felipe@posgrad.ufsc.br",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 3 - Alpha",
            "Environment :: Console",
            "Intended Audience :: Developers",
            "Intended Audience :: Education",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: MIT License",
            "Operating System :: OS Independent",
            "Programming Language :: Python",
            "Programming Language :: Python :: 3",
            "Topic :: Education",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Topic :: Software Development :: Libraries :: Python Modules"
        ],
        "description": "pyrrole\n=======\n\n.. |pypi-badge| image:: https://badge.fury.io/py/pyrrole.svg\n   :target: https://badge.fury.io/py/pyrrole\n   :alt: Python Package Index (PyPI)\n\n.. |build-badge| image:: https://travis-ci.org/dudektria/pyrrole.svg?branch=master\n   :target: https://travis-ci.org/dudektria/pyrrole\n   :alt: Travis CI Status\n\n.. |docs-badge| image:: https://readthedocs.org/projects/pyrrole/badge/?version=latest\n   :target: https://pyrrole.readthedocs.io/en/latest/?badge=latest\n   :alt: Latest Documentation Status\n\n|docs-badge| |build-badge| |pypi-badge|\n\nA Python package for solving chemical problems with computational modeling.\n\nUsage example\n-------------\n\nAs a usage example, let's calculate the energy barrier involved in `nitrogen inversion in ammonia <https://en.wikipedia.org/wiki/Nitrogen_inversion>`_.\n\n.. figure:: https://upload.wikimedia.org/wikipedia/commons/2/2d/Nitrogen-inversion-3D-balls.png\n   :alt: Nitrogen inversion in ammonia\n   :align: center\n\n   When ammonia turns \"inside out\", it passes through a planar transition state (`image in public domain <https://commons.wikimedia.org/wiki/File:Nitrogen-inversion-3D-balls.png>`_).\n\nWe do this in three simple steps (only eight lines of code):\n\n1. **Get the data**\n\nWe first obtain the raw data, which will later be fed to our chemical model.\nBelow we read computational chemistry logfiles of both ground and transition states [#level-of-theory]_.\n\n>>> from pyrrole.atoms import read_cclib, create_data\n>>> gs = read_cclib(\"data/ammonia/ammonia.out\", name=\"NH3(g)\")\n>>> ts = read_cclib(\"data/ammonia/invers.out\", name=\"NH3(g)#\")\n>>> data = create_data(gs, ts)\n\nPyrrole uses `cclib <https://cclib.github.io/>`_ for reading logfiles, which is `compatible with all major computational chemistry packages <https://cclib.github.io/#summary>`_.\nYou could also want to read tabular data `from a file <https://pyrrole.readthedocs.io/en/latest/using-data-sets.html#reading-local-files>`_ (or even `from the web <https://pyrrole.readthedocs.io/en/latest/using-data-sets.html#reading-the-web>`_) using `pandas <https://pandas.pydata.org/>`_.\n\n2. **Specify the model**\n\nWe now describe our model.\nThis is accomplished through chemical equations:\n\n>>> from pyrrole import ChemicalEquation\n>>> equation = ChemicalEquation(\"NH3(g) -> NH3(g)#\", data)\n\nWhile model above consists of a single `ChemicalEquation`, you could create complex models with multiple chemical equations with `ChemicalSystem` objects.\nYou might want to store your complex models in text files too.\n\n3. **Obtain the results**\n\nSimply let pyrrole calculate the energy barrier:\n\n>>> results = equation.to_series()\n>>> results[\"freeenergy\"] * 2625.4996382852164  # Hartree to kJ/mol\n19.30952589472923\n\n(As a side note, the reference value is 21.162 kJ/mol [#experimental-freeenergy-ammonia-inversion]_.)\n\nInterested? `Have another example <https://pyrrole.readthedocs.io/en/latest/getting-started.html>`_.\n\n.. [#level-of-theory] Optimizations and frequency calculations of both ammonia and the planar transition state were performed at `PBEh-3c`_ using the `ORCA`_ electronic structure package (version 4.0.1.2). Logfiles can be found in the `project's repository <https://github.com/dudektria/pyrrole/tree/master/data>`_.\n\n.. _`PBEh-3c`: https://doi.org/10.1063/1.4927476\n.. _`ORCA`: https://orcaforum.cec.mpg.de/\n\n.. [#experimental-freeenergy-ammonia-inversion] *Chem. Phys. Lett.*, **2003**, *370* (3), pp 360-365 DOI: `10.1016/S0009-2614(03)00107-6 <https://doi.org/10.1016/S0009-2614(03)00107-6>`_.\n\nInstallation\n------------\n\nYou can get the library directly from `PyPI <https://pypi.org/project/pyrrole/>`_:\n\n.. code-block:: console\n\n   $ pip install pyrrole\n\n\n",
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        "keywords": "science,research,chemistry",
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