Metadata-Version: 2.1
Name: moplots
Version: 0.1.2
Summary: Molecular Orbital Plots as Batch Series for ORCA
Home-page: https://github.com/Anselmoo/moplots
License: MIT
Author: Anselm Hahn
Author-email: anselm.hahn@gmail.com
Maintainer: Anselm Hahn
Maintainer-email: anselm.hahn@gmail.com
Requires-Python: >=3.7,<4.0
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Code Generators
Requires-Dist: rich (>=13.5.3,<14.0.0)
Requires-Dist: rich-argparse (>=1.3.0,<2.0.0)
Project-URL: Repository, https://github.com/Anselmoo/moplots
Description-Content-Type: text/markdown

# MOPlots

[![PyPI - Python Version](https://img.shields.io/pypi/pyversions/moplots?logo=pypi&logoColor=yellow)](https://pypi.org/project/moplots/)

> [!INFO]
> MOPlots is a command line (CMD) tool, which allows you to use
> [`orca_plot`](https://www.orcasoftware.de/tutorials_orca/react/FUKUI.html#generating-a-cube-file) in automated way
> to generate a series of plots for MOs for both `alpha` and `beta` spin channels.

## Installation

Requires Python 3.7 or higher.

```bash
pip install moplots
```

and `orca_plot` from [ORCA](https://www.orcasoftware.de/tutorials_orca/) has to be in your `PATH`.

## Usage

```bash
moplots --help
```

### Example

```bash
moplots  test.gbw -s both -m0 1 -m1 18 -o cube
```

> By executing the above command, you will get a series of cube files for
> MOs from 1 to 18 for both `alpha` and `beta` spin channels.

## License

The code is licensed under the [MIT](LICENSE).

## Further reading

[ORCA tutorials](https://www.orcasoftware.de/tutorials_orca/index.html#)

