Metadata-Version: 2.4
Name: scope-azo
Version: 0.9.3
Summary: Azo add-on for SCOPE
Author-email: Sergi Vela <sergi.vela@iqac.csic.es>
Requires-Python: <3.13,>=3.12
Description-Content-Type: text/markdown
Requires-Dist: scope-qc

# 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:

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

conda install openbabel -c conda-forge
```

### Option 1: from PyPI
```bash
pip install scope-azo
```

### Option 2: from repository
```bash
git clone https://github.com/QTC-IQAC/Scope.git
cd Scope
pip install -e azo
```

### Option 3: from TestPyPi
```bash
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:

```bash
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](../LICENSE) file for licensing information.
