Package: pygaps
OverviewpyGAPS (Python General Adsorption Processing Suite) is a framework for
adsorption data analysis and fitting, written in Python 3.statusdocslicensetestspackageFeaturesAdvanced adsorption data import and manipulation.Routine analysis such as BET/Langmuir surface area, t-plots, alpha-s
plots, Dubinin plots etc.Pore size distribution calculations for mesopores (BJH, Dollimore-Heal).Pore size distribution calculations for micropores (Horvath-Kawazoe).Pore size distribution calculations using kernels (DFT, QSDFT, …)Isotherm fitting with various models (Henry, Langmuir, DS/TS Langmuir,
etc..)Isosteric enthalpy of adsorption calculations.IAST predictions for binary and multicomponent adsorption.Parsing to and from multiple formats such as AIF, Excel, CSV and JSON.Simple methods for isotherm graphing and comparison.An database backend for storing and retrieving data.DocumentationpyGAPS is built with three key mantras in mind:Opinionated: there are many places where the code will suggest or default
to what the it considers a good practice. As examples: the standard units,
pore size distribution methods and BET calculation limits.Flexible: while the defaults are there for a reason, you can override
pretty much any parameter. Want to pass a custom adsorbate thickness function
or use volumetric bases? Can do!Transparent: all code is well documented and open source. There are no
black boxes.In-depth explanations, examples and theory can be found in theonline documentation. If you are familiar
with Python and adsorption and want to jump right in, look at thequickstart
section.
Examples for each of the capabilities specified above can be found documentedhere. Most of
the pages are actually Jupyter Notebooks, you can download them and run them
yourself from the/docs/examplesfolder.To become well familiarised with the concepts introduced by pyGAPS, such as what
is an Isotherm, how units work, what data is required and can be stored etc., a
deep dive is available in themanual.Finally, having a strong grasp of the science of adsorption is recommended, to
understand the strengths and shortcomings of various methods. We have done our
best to explain the theory and application range of each capability and model.
To learn more, look at thereferenceor
simply callhelp()from a python interpreter (for examplehelp(pygaps.PointIsotherm).Support and sponsorshipThis project is graciously sponsored bySurface Measurement Systems, by
employing Paul Iacomi, the core maintainer. The work would not be possible
without their contribution, keeping this open source project alive.If you are interested in implementing a particular feature,
or obtaining professional level support, contact us hereBugs or questions?.CitingPlease consider citing the related paper we published if you use
the program in your research.Paul Iacomi, Philip L. Llewellyn,Adsorption(2019).
pyGAPS: A Python-Based Framework for Adsorption Isotherm
Processing and Material Characterisation.
DOI:https://doi.org/10.1007/s10450-019-00168-5InstallationThe easiest way to install pyGAPS is from the command line. Usingpipfor
example:pipinstallpygapsorAnaconda/Conda:condainstall-cconda-forgepygapsIf you are just starting out,Anaconda/Condais
a good bet since it manages virtual environments for you. Check outInstallationfor
more details.DevelopmentTo install the development branch, clone the repository from GitHub.
Then install the package with pip either in regular or developer mode.gitclonehttps://github.com/pauliacomi/pyGAPS# then installpipinstall./pyGAPS# or in editable/develop modepipinstall-e./pyGAPSIf you want to contribute to pyGAPS or develop your own code from the package,
check out the detailed information inCONTRIBUTING.rst.Bugs or questions?For any bugs found, please open anissueor, even better, submit
apull request. It’ll make my
life easier. This also applies to any features which you think might benefit the
project. I’m also more than happy to answer any questions. Shoot an email to
mail( at )pauliacomi.com or find me athttps://pauliacomi.comor onTwitter.