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"author_email": "iacomi.paul@gmail.com",
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"License :: OSI Approved :: MIT License",
"Operating System :: Microsoft :: Windows",
"Operating System :: POSIX",
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"Programming Language :: Python :: 3.5",
"Programming Language :: Python :: 3.6",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3 :: Only",
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"description": "========\nOverview\n========\n\npyGAPS (Python General Adsorption Processing Suite) is a framework for\nadsorption data analysis and fitting written in Python 3.\n\n\n\n\nFeatures\n========\n\n - Advanced adsorption data import and manipulation\n - Routine analysis such as BET/Langmuir surface area, t-plot, alpha-s,\n Dubinin plots etc.\n - Pore size distribution calculations for mesopores (BJH, Dollimore-Heal)\n - Pore size distribution calculations for micropores (Horvath-Kawazoe)\n - Pore size distribution calculations using DFT kernels\n - Isotherm model fitting (Henry, Langmuir, DS/TS Langmuir, etc..)\n - IAST calculations for binary and multicomponent adsorption\n - Isosteric enthalpy of adsorption calculations\n - Parsing to and from multiple formats such as Excel, CSV and JSON\n - An sqlite database backend for storing and retrieving data\n - Simple methods for isotherm graphing and comparison\n\nDocumentation\n=============\n\nThe framework is well documented, with in-depth explanations, examples and\ntheory. An `online documentation `__ is available\nfor this purpose.\nIf you are familiar with Python and adsorption theory and want to jump right\nin, look at the `quickstart section\n`__.\nExamples on each of the capabilities specified above can be found\nin the `examples `__.\nMost of the examples in the documentation are actually Jupyter Notebooks.\nYou can download them and run them yourself from the\n`/docs/examples `__\nfolder.\n\nTo become well familiarised with the concepts introduced by pyGAPS,\nsuch as what is an Isotherm, how units work, what data is required\nand can be stored etc., a deep dive is available in the\n`manual `__.\n\nFinally, having a strong grasp of the science of adsorption is recommended,\nto understand the strengths and shortcomings of various methods. We have\ndone our best to explain the theory and application range of each\ncapability and model. To learn more, look at the\n`reference `__\nor simply call ``help()`` from a python interpreter (for example\n``help(pygaps.area_BET)``.\n\nCiting\n======\n\nA peer-reviewed paper regarding pyGAPS is currently in the process of being\npublished. In the meantime, consider citing the *preprint* if you use the\nprogram in your work.\n\nPaul Iacomi, Philip L. Llewellyn, 2019.\npyGAPS: A Python-Based Framework for Adsorption Isotherm\nProcessing and Material Characterisation.\nhttps://doi.org/10.26434/chemrxiv.7970402.v1\n\nInstallation\n============\n\nThe easiest way to install pyGAPS is from the command line.\nMake sure that you have ``numpy``, ``scipy``, ``pandas`` and ``matplotlib``,\nas well as ``CoolProp`` already installed.\n\n.. code-block:: bash\n\n pip install pygaps\n\n`Anaconda/Conda `__ is your best bet since it manages\nenvironments for you. First create a new environment and use conda to\ninstall the dependencies (or start with one that already has a full\ninstalation). Then use pip inside your environment.\n\n.. code-block:: bash\n\n conda create -n myenv python=3 numpy scipy pandas matplotlib\n conda activate myenv\n pip install pygaps\n\nTo install the development branch, clone the repository from GitHub.\nThen install the package with pip either in regular or developer mode.\n\n.. code-block:: bash\n\n git clone https://github.com/pauliacomi/pyGAPS\n\n # then install\n pip install pyGAPS/\n\n # or developer mode\n pip install -e pyGAPS/\n\nDevelopment\n===========\n\nIf you want to contribute to pyGAPS or develop your own code\nfrom the package, check out the detailed information\n`here `__.\n\nBugs or questions?\n==================\n\nFor any bugs found, please open an\n`issue `__ or, even better,\nsubmit a `pull request `__.\nIt'll make my life easier.\nThis also applies to any features which you think might benefit the project.\nI'm also more than happy to answer any questions. Shoot an email to\nmail( at )pauliacomi.com or find me on\nat https://pauliacomi.com or on `Twitter `__.\n\n\n",
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