autoQY

May 6th, 2025

autoQY is a graphical user interface (GUI) for the calculation of the isomerization quantum yield using data recorded according to the following publication:

A. Volker, J. D. Steen, S. Crespi, A fiber-optic spectroscopic setup for isomerization quantum yield determination, Beilstein J. Org. Chem. 2024, 20, 1684–1692, DOI: 10.3762/bjoc.20.150.

Installation

Python 3.12 or higher is required

Conda

The Anaconda Powershell Prompt is a good tool.

Create a new Python environment and install pip

bash (base) conda create -n autoQY (base) conda activate autoQY (autoQY) conda install pip

Download the source files

Clone using URL at desired location:

bash (autoQY) conda install git (autoQY) cd desired-location (autoQY) \desired-location> git clone https://github.com/CrespiLab/autoQY.git A folder called "autoQY" is downloaded.

Install

bash (autoQY) \desired-location> cd autoQY (autoQY) \desired-location\autoQY> pip install -e .

Linux

Download the source files

Clone using URL at desired location: bash ~$ cd desired-location desired-location$ git clone https://github.com/CrespiLab/autoQY.git A folder called "autoQY" is downloaded.

Create a new Python environment and install pip

Create the Python environment in the downloaded autoQY(-main) folder. bash ~$ cd desired-location desired-location$ sudo apt install python3-venv desired-location$ python3 -m venv autoQY desired-location$ source autoQY/bin/activate If necessary, install pip: bash (autoQY) desired-location$ sudo apt install pip

Install

bash (autoQY) desired-location$ cd autoQY (autoQY) desired-location/autoQY$ pip install -e .

Run

Make sure to activate the environment, and then execute the command-line script: (base) conda activate autoQY (autoQY) autoqy The GUI should appear after a short while.

Note: The program can be called from anywhere (no need to be in the install directory).

Configuration

The user can adjust the desired default settings in the defaults.py file that is located in the folder user_config.

Notes

Linux

Currently, there is a runtime error upon launching the programme in Linux, which causes re-sizing issues for the window.

Windows

In some cases, upon launching autoQuant on a small screen (for example, a laptop), the font sizes are too big, leading to difficulty reading the labels. This is most likely due to a Windows scale setting that increases the size of text. To change this setting, go to: - Settings - Display - Scale and Layout - Change the size of text, apps and other items: set to 100% (the default is probably 150%)

Start autoQY again and, hopefully, the GUI looks normal now.

Mac

autoQY has been successfully tested on Mac using Anaconda for Mac