scope-azo 0.9.3

Azo add-on for SCOPE

scope-azo

scope-azo is the azo add-on for SCOPE. It extends the core scope package with tools for building, running, and analysing azo systems.

This add-on is intended for users who already work with SCOPE's core chemistry and workflow abstractions and need azo-specific functionality on top of them.

Documentation

• Repository and source code: https://github.com/QTC-IQAC/Scope
• Preprint: https://doi.org/10.26434/chemrxiv.15001415/v1
• Tutorials: https://github.com/QTC-IQAC/Scope_Tutorials

Installation

create and activate conda environment and install pip:

conda create --name scope python=3.12
conda activate scope
conda install pip

conda install openbabel -c conda-forge

Option 1: from PyPI

pip install scope-azo

Option 2: from repository

git clone https://github.com/QTC-IQAC/Scope.git
cd Scope
pip install -e azo

Option 3: from TestPyPi

pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple/ scope-azo

Command Line Interface

The package provides the scope_azo command. For help:

scope_azo -h

Usage

scope-azo complements the main scope package and is meant to be used together with the core SCOPE workflow and data model.

License

See the repository-level LICENSE file for licensing information.