Various ORCA 6 tools
Project description
blackfish
Collection of various tools for analyzing ORCA 6 calculation output files.
Installation
pip install blackfish
marimo
It is strongly recommended to use marimo.
Usage
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 |
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