moplots

Name	moplots JSON
Version	0.1.2.post0 JSON
	download
home_page	https://github.com/Anselmoo/moplots
Summary	Molecular Orbital Plots as Batch Series for ORCA
upload_time	2024-01-28 10:06:06
maintainer	Anselm Hahn
docs_url	None
author	Anselm Hahn
requires_python	>=3.7,<4.0
license	MIT
keywords
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            # 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#)


            

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