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pygaps 0.9.0

pyGAPS (Python General Adsorption Processing Suite) is a framework for adsorption data analysis written in python 3.

Features

  • Routine analysis such as BET surface area, t-plot, alpha-s method
  • Pore size distribution calculations for mesopores (BJH, Dollimore-Heal)
  • Pore size distribution calculations for micropores (Horowitz-Kawazoe)
  • Pore size distribution calculations using DFT kernels
  • Isotherm modelling (Henry, Langmuir, DS/TS Langmuir, etc..)
  • IAST predictions for binary adsorption
  • Isosteric heat of adsorption calculation
  • Parsing to and from multiple formats such as Excel, CSV and JSON
  • An sqlite database backend for storing and retrieving data
  • Simple methods for isotherm graphing and comparison

Documentation

For more info, as well as a complete manual and reference visit:

https://pygaps.readthedocs.io/

Installation

The easiest way to install pyGAPS is from the command line.

pip install pygaps

On Windows, Anaconda/Conda is your best bet since it manages environments for you. First install the suite and then use pip inside your regular python 3 environment.

Alternatively, to install the development branch, clone the repository from Github. Then install the package with setuptools, either in regular or developer mode

git clone https://github.com/pauliacomi/pyGAPS

# then install

setup.py install

# or developer mode

setup.py develop

Development

If you have all the python environments needed to run the entire test suite, use tox. To run the all tests run:

tox

Note, to combine the coverage data from all the tox environments run:

Windows
set PYTEST_ADDOPTS=--cov-append
tox
Other
PYTEST_ADDOPTS=--cov-append tox

For testing only with the environment you are currently on, run pytest instead:

py.test --cov

Alternatively, you can depend on travisCI for the testing, which will be slower overall but should have all the environments required.

Questions?

I’m more than happy to answer any questions. Shoot me an email at paul.iacomi@univ-amu or find me on some social media.

For any bugs found, please open an issue or, If you feel like you can do the fix yourself, submit a pull request. It’ll make my life easier

This also applies to any features which you think might benefit the project.

Changelog

0.1.0 (2017-07-27)

  • First release on PyPI.
 
File Type Py Version Uploaded on Size
pygaps-0.9.0-py2.py3-none-any.whl (md5) Python Wheel py2.py3 2017-10-20 172KB