Metadata-Version: 2.4
Name: blackfish
Version: 0.1.6
Summary: Various ORCA 6 tools
Project-URL: repository, https://codeberg.org/crabby/blackfish
Author-email: Frederik Scherz <frederik.scherz@gmail.de>
License: Apache-2.0
License-File: LICENSE
Requires-Python: >=3.12
Requires-Dist: numpy>=2.2.1
Requires-Dist: plotly>=5.24.1
Requires-Dist: polars>=1.18.0
Requires-Dist: pytest>=8.3.4
Requires-Dist: scipy>=1.14.1
Description-Content-Type: text/markdown

blackfish
=========

Collection of various tools for analyzing ORCA 6 calculation output files.

Installation
------------

```bash
pip install blackfish
```

`marimo`
--------

It is strongly recommended to use [`marimo`](https://marimo.io/).

Usage
-----

```python
from blackfish import ORCA

orca = ORCA('path/to/orca/output')
```

Access table data as `polars` DataFrames or plot them with `plotly`.

Available dataframes:

| *Attribute* | *Description* |
|-----------|-------------|
| `ir_spectrum` | IR Spectrum |
| `roots` | TDDFT roots |
| `soc_states` | SOC-TDDFT states |
| `soc_absorption_spectrum` | SOC-TDDFT absorption spectrum |

Available plots:

| *Attribute* | *Description* |
|-----------|-------------|
| `soc_absorption_spectrum_plot` | Plot SOC-TDDFT absorption spectrum |
