Metadata-Version: 2.0
Name: pygaps
Version: 1.0.0
Summary: UNKNOWN
Home-page: https://github.com/pauliacomi/pygaps
Author: Paul Iacomi
Author-email: iacomi.paul@gmail.com
License: MIT license
Description-Content-Type: UNKNOWN
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: Unix
Classifier: Operating System :: POSIX
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Topic :: Utilities
Requires-Dist: numpy (>=1.13)
Requires-Dist: scipy (>=1.0.0)
Requires-Dist: pandas (>=0.21.1)
Requires-Dist: matplotlib (>=2.1)
Requires-Dist: coolprop (>=6.0)
Requires-Dist: xlwings; platform_system == "Windows"

========
Overview
========

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




Features
========

    - Advanced adsorption data import and manipulation
    - 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 (Horvath-Kawazoe)
    - Pore size distribution calculations using DFT kernels
    - Isotherm modelling (Henry, Langmuir, DS/TS Langmuir, etc..)
    - IAST calculations for binary and multicomponent adsorption
    - Isosteric heat of adsorption calculations
    - 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/

Most of the examples in the documentation are actually in the form of Jupyter Notebooks
which are turned into webpages with nbsphinx. You can find them for download in:

https://github.com/pauliacomi/pyGAPS/tree/master/docs/examples


Installation
============

The easiest way to install pyGAPS is from the command line.
Make sure that you have `numpy`, `scipy`, `pandas` and `matplotlib` already installed.

.. code-block:: bash

    pip install pygaps

On Windows, `Anaconda/Conda <https://www.anaconda.com/>`__ is your best bet since it manages
environments for you.
First create a new environment and use conda to install the dependencies (or start with one 
that already has a full instalation). Then use pip inside your environment.

.. code-block:: bat

    conda create -n py36 python=3.6 numpy scipy pandas matplotlib
    activate py36
    pip install pygaps

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

.. code-block:: bash

    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:

.. list-table::
    :widths: 10 90
    :stub-columns: 1

    - - 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 <https://github.com/pauliacomi/pyGAPS/issues/>`__ or, If
you feel like you can do the fix yourself, submit a `pull request <https://github.com/pauliacomi/pyGAPS/pulls/>`__.
It'll make my life easier

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


Changelog
=========

0.10.0 ()
------------------

* Improved unit management by adding a unit/basis for both the
  adsorbent (ex: amount adsorbed per g, kg or cm3 of material
  are all valid) and loading (ex: mmol, g, kg of gas adsorbed
  per amount of material are all valid)
* Separated isotherm models so that they can now be easily
  created by the used.
* Added new isotherm models: Toth, Jensen-Seaton, W-VST, FH-VST.
* Made creation of classes (Adsorbate/Sample/Isotherms) more
  intuitive.

0.9.3 (2017-10-24)
------------------

* Added unit_adsorbate and basis_loading as parameters for an isotherm,
  although they currently do not have any influence on data processing

0.9.2 (2017-10-24)
------------------

* Slightly changed json format for efficiency

0.9.1 (2017-10-23)
------------------

* Better examples
* Small fixes and improvements

0.9.0 (2017-10-20)
------------------

* Code is now in mostly working state.
* Manual and reference are built.


0.1.0 (2017-07-27)
------------------

* First release on PyPI.


