Making a Qt GUI for a Python package

tags: programming - python

While building the pyGAPS framework, several people reached out to me, interested in an easier to use interface to the program. It is true that coding isn’t everyone’s cup of tea (although it should be!), so I gave some thought to building a GUI for the software. As I had no clue on how this could be done, the idea was left on the sidelines.

However, while recently getting into XRD structural characterisation, I came across a nifty piece of software called Dioptas. I was surprised to find out that not only it was open source (still unfortunately uncommon in the scientific community, and I want to take a moment to bash Jana, an otherwise amazing piece of software which has the unfortunate tendency to crash and delete all your work), but also written in Python. There’s no better way to learn than standing on the shoulders of giants.

Work in progress…

import warnings
import pygaps
from PySide2 import QtCore

class LangmuirModel():

    def __init__(self, isotherm, parent=None):

        self._isotherm = isotherm

        # Properties
        adsorbate = pygaps.Adsorbate.find(self._isotherm.adsorbate)
        self.cross_section = adsorbate.get_prop("cross_sectional_area")

        # Loading and pressure
        self.loading = self._isotherm.loading(branch='ads',
        self.pressure = self._isotherm.pressure(branch='ads',

        self.minimum = None
        self.maximum = None