scope-sco 0.9.3

Spin-crossover add-on for SCOPE

scope-sco

scope-sco is the spin-crossover add-on for SCOPE. It extends the core scope package with utilities for building, running, and analysing spin-crossover workflows.

This add-on is intended for users who already work with SCOPE's core chemistry and workflow abstractions and need spin-crossover-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

Option 1: from PyPI

pip install scope-sco

Option 2: from repository

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

Option 3: from TestPyPi

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

Command Line Interface

The package provides the scope_sco command. For help:

scope_sco -h

Usage

scope-sco 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.