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status\n      - | |status| |commits-since|\n    * - docs\n      - | |docs|\n    * - license\n      - | |license|\n    * - tests\n      - | |GHA| |codecov|\n        | |requires|\n    * - package\n      - | |version| |wheel|\n        | |supported-versions| |supported-implementations|\n\n.. |status| image:: https://www.repostatus.org/badges/latest/active.svg\n    :target: https://www.repostatus.org/#active\n    :alt: Project Status: Active – The project has reached a stable, usable state and is being actively developed.\n\n.. |commits-since| image:: https://img.shields.io/github/commits-since/pauliacomi/pygaps/latest/develop\n    :alt: Commits since latest release\n    :target: https://github.com/pauliacomi/pygaps/compare/master...develop\n\n.. |docs| image:: https://readthedocs.org/projects/pygaps/badge/?style=flat\n    :target: https://readthedocs.org/projects/pygaps\n    :alt: Documentation Status\n\n.. |license| image:: https://img.shields.io/badge/License-MIT-yellow.svg\n    :target: https://opensource.org/licenses/MIT\n    :alt: Project License\n\n.. |GHA| image:: https://github.com/pauliacomi/pyGAPS/workflows/CI/badge.svg\n    :alt: GHA-CI Build Status\n    :target: https://github.com/pauliacomi/pyGAPS/actions\n\n.. |requires| image:: https://requires.io/github/pauliacomi/pyGAPS/requirements.svg?branch=master\n    :alt: Requirements Status\n    :target: https://requires.io/github/pauliacomi/pyGAPS/requirements/?branch=master\n\n.. |codecov| image:: https://img.shields.io/codecov/c/github/pauliacomi/pygaps.svg\n    :alt: Coverage Status\n    :target: https://codecov.io/gh/pauliacomi/pyGAPS\n\n.. |version| image:: https://img.shields.io/pypi/v/pygaps.svg\n    :alt: PyPI Package latest release\n    :target: https://pypi.org/project/pygaps\n\n.. |wheel| image:: https://img.shields.io/pypi/wheel/pygaps.svg\n    :alt: PyPI Wheel\n    :target: https://pypi.org/project/pygaps\n\n.. |supported-versions| image:: https://img.shields.io/pypi/pyversions/pygaps.svg\n    :alt: Supported versions\n    :target: https://pypi.org/project/pygaps\n\n.. |supported-implementations| image:: https://img.shields.io/pypi/implementation/pygaps.svg\n    :alt: Supported implementations\n    :target: https://pypi.org/project/pygaps\n\n\n.. end-badges\n\n\nFeatures\n========\n\n- Advanced adsorption data import and manipulation.\n- A fully feature thermodynamic backend allowing conversions between\n  pressures, temperatures, loadings, etc.\n- Routine analysis such as BET/Langmuir surface area, t-plots, alpha-s\n  plots, 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 kernels (DFT, QSDFT, ...)\n- Isotherm fitting with various models (Henry, Langmuir, DS/TS Langmuir,\n  etc..)\n- Enthalpy of adsorption calculations.\n- IAST predictions for binary and multicomponent adsorption.\n- Parsing to and from multiple formats such as AIF, Excel, CSV and JSON.\n- Simple methods for isotherm graphing and comparison.\n- An database backend for storing and retrieving data.\n\nDocumentation\n=============\n\npyGAPS is built with three key mantras in mind:\n\n- **Opinionated**: there are many places where the code will suggest or default\n  to what the it considers a good practice. As examples: the standard units,\n  pore size distribution methods and BET calculation limits.\n- **Flexible**: while the defaults are there for a reason, you can override\n  pretty much any parameter. Want to pass a custom adsorbate thickness function\n  or use volumetric bases? Can do!\n- **Transparent**: all code is well documented and open source. There are no\n  black boxes.\n\nIn-depth explanations, examples and theory can be found in the\n`online documentation \u003chttps://pygaps.readthedocs.io/\u003e`__. If you are familiar\nwith Python and adsorption and want to jump right in, look at the `quickstart\nsection \u003chttps://pygaps.readthedocs.io/en/master/examples/quickstart.html\u003e`__.\nExamples for each of the capabilities specified above can be found documented\n`here \u003chttps://pygaps.readthedocs.io/en/master/examples/index.html\u003e`__. Most of\nthe pages are actually Jupyter Notebooks, you can download them and run them\nyourself from the\n`/docs/examples \u003chttps://github.com/pauliacomi/pyGAPS/tree/master/docs/examples\u003e`__\nfolder.\n\nTo become well familiarised with the concepts introduced by pyGAPS, such as what\nis an Isotherm, how units work, what data is required and can be stored etc., a\ndeep dive is available in the\n`manual \u003chttps://pygaps.readthedocs.io/en/master/manual/index.html\u003e`__.\n\nFinally, having a strong grasp of the science of adsorption is recommended, to\nunderstand the strengths and shortcomings of various methods. We have done our\nbest to explain the theory and application range of each capability and model.\nTo learn more, look at the\n`reference \u003chttps://pygaps.readthedocs.io/en/master/reference/index.html\u003e`__ or\nsimply call ``help()`` from a python interpreter (for example\n``help(pygaps.PointIsotherm)``.\n\nSupport and sponsorship\n=======================\n\nThis project is graciously sponsored by\n`Surface Measurement Systems \u003chttps://surfacemeasurementsystems.com/\u003e`__, by\nemploying Paul Iacomi, the core maintainer. The work would not be possible\nwithout their contribution, keeping this open source project alive.\n\n.. image:: https://raw.githubusercontent.com/pauliacomi/pyGAPS/master/docs/figures/SMS-Logo.jpg\n   :width: 200px\n   :align: left\n\nIf you are interested in implementing a particular feature,\nor obtaining professional level support, contact us here\n`Bugs or questions?`_.\n\nCiting\n======\n\nPlease consider citing the related paper we published if you use\nthe program in your research.\n\n    Paul Iacomi, Philip L. Llewellyn, *Adsorption* (2019).\n    pyGAPS: A Python-Based Framework for Adsorption Isotherm\n    Processing and Material Characterisation.\n    DOI: https://doi.org/10.1007/s10450-019-00168-5\n\nInstallation\n============\n\nThe easiest way to install pyGAPS is from the command line. You can use ``pip``:\n\n.. code:: bash\n\n    pip install pygaps\n\nor `Anaconda/Conda \u003chttps://www.anaconda.com/\u003e`__:\n\n.. code:: bash\n\n    conda install -c conda-forge pygaps\n\nIf you are just starting out, `Anaconda/Conda \u003chttps://www.anaconda.com/\u003e`__ is\na good bet since it manages virtual environments for you. Check out\n`Installation \u003chttps://pygaps.readthedocs.io/en/master/installation.html\u003e`__ for\nmore details.\n\nDevelopment\n===========\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:: bash\n\n    git clone https://github.com/pauliacomi/pyGAPS\n\n    # then install editable/develop mode\n    # adding [dev] will install the development dependencies\n    pip install -e ./pyGAPS[dev]\n\nIf you want to contribute to pyGAPS or develop your own code from the package,\ncheck out the detailed information in\n`CONTRIBUTING.rst \u003chttps://pygaps.readthedocs.io/en/master/contributing.html\u003e`__.\n\nBugs or questions?\n==================\n\nFor any bugs found, please open an\n`issue \u003chttps://github.com/pauliacomi/pyGAPS/issues/\u003e`__ or, even better, submit\na `pull request \u003chttps://github.com/pauliacomi/pyGAPS/pulls/\u003e`__. It'll make my\nlife easier. This also applies to any features which you think might benefit the\nproject. I'm also more than happy to answer any questions. Shoot an email to\nmail( at )pauliacomi.com or find me at https://pauliacomi.com or on\n`Twitter \u003chttps://twitter.com/iacomip\u003e`__.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpauliacomi%2Fpygaps","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpauliacomi%2Fpygaps","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpauliacomi%2Fpygaps/lists"}