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pauliacomi / pyGAPS-gui

A Qt graphical user interface for pyGAPS. WIP.
GNU Affero General Public License v3.0
17 stars 2 forks source link

readme

.. raw:: html

pyGAPS Logo

pyGAPS-gui

======== Overview

pyGAPS-gui is a Graphical User Interface (GUI) for pyGAPS <https://github.com/pauliacomi/pyGAPS>__. It can be used to import, process and fit adsorption isotherms in various formats.

Download the latest version for your system in the releases <https://github.com/pauliacomi/pyGAPS-gui/releases>__ section.

.. raw:: html

<a style="text-decoration:none" href="https://github.com/pauliacomi/pyGAPS-gui/releases/latest/download/pyGAPS-gui.msi">
    <img src="https://img.shields.io/badge/download-windows-blue.svg" alt="Win link" />
</a>
<a style="text-decoration:none" href="https://github.com/pauliacomi/pyGAPS-gui/releases/latest/download/pyGAPS-gui-linux-x86_64.tar.gz">
    <img src="https://img.shields.io/badge/download-linux-orange" alt="Linux link" />
</a>

.. .. .. Mac link

pyGAPS-gui is currently alpha software. Things may break and change without warning. You have been warned.

Features

  • Advanced adsorption data import and manipulation.
  • Routine analysis such as BET/Langmuir surface area, t-plot, alpha-s, 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 DFT kernels
  • Isotherm model fitting (Henry, Langmuir, DS/TS Langmuir, etc..)
  • Isosteric enthalpy of adsorption calculation.
  • IAST calculations for binary and multicomponent adsorption.
  • 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.

.. figure:: docs/screenshot.png :alt: Screenshot

Installation for development

To install the development version of pyGAPS-gui, pull this GitHub repo.

.. code:: bash

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

Setup a virtual environment and install pyGAPS. For example using venv on linux: Due to some dependency hell, pyGAPS-gui requires Python 3.8.

.. code:: bash

cd pyGAPS-gui python -m venv ./.venv source ./.venv/bin/activate pip install .

Or using conda on Windows:

.. code:: pwsh

cd pyGAPS-gui conda create -p ./.venv python=3.8 conda activate ./.venv pip install .

Then run the app:

.. code:: bash

pygapsgui

or

python pyGAPS-gui.py