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* build: 🔖 v1.14.1

* docs: 📝 Update `README`
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Anselmoo authored Mar 20, 2023
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38 changes: 22 additions & 16 deletions README.md
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Expand Up @@ -34,26 +34,30 @@ It provides:

- Tanabe-Sugano- & Energy-Correlation-Diagrams plotted via `matplotlib`
- Tanabe-Sugano- & Energy-Correlation-Diagrams exported as `txt`-file
- Atomic-Termsymbols and their eigen-energies for a given 10Dq and oxidation state as exported table via `prettytable`
- Set-up individuall **C/B**-ratios
- Atomic-Termsymbols and their **Eigen-Energies** for a given 10Dq and oxidation state as exported table via `prettytable`
- Set-up individually **C/B**-ratios
- Working with Slater-Condon-Parameters **F<sup>2</sup>, F<sup>4</sup>** instead of Racah-Parameters **B, C**
- Export of the **Tanabe-Sugano-Diagram** as a `html`-file via `plotly` for interactive use

The **TanabeSugano**-application can be installed and run:

```console
#via PyPi
# via PyPi
pip install TanabeSugano

#via pip+git
# via pip+git
pip git+https://github.com/Anselmoo/TanabeSugano.git

#locally
# locally
python setup.py install
tanabesugano

# for plotly-export
pip install TanabeSugano[plotly]
```


The options of the **TanabeSugano**-application are:
The options for the **TanabeSugano**-application are:

```console
tanabesugano --help
Expand All @@ -62,16 +66,18 @@ The options of the **TanabeSugano**-application are:
[-ndisp] [-ntxt] [-slater]

optional arguments:
-h, --help show this help message and exit
-d D Number of unpaired electrons (default d5)
-Dq DQ 10Dq crystal field splitting (default 10Dq = 8065 cm-)
-cut CUT 10Dq crystal field splitting (default 10Dq = 8065 cm-)
-B B B Racah Parameter B and the corresponding reduction (default B = 860 cm- * 1.)
-C C C Racah Parameter C and the corresponding reduction (default C = 4.477*860 cm- * 1.)
-n N Number of roots (default nroots = 500)
-ndisp Plot TS-diagram (default = on)
-ntxt Save TS-diagram and dd energies (default = on)
-slater Using Slater-Condon F2,F4 parameter instead Racah-Parameter B,C (default = off)
-h, --help show this help message and exit
-d D Number of unpaired electrons (default d5)
-Dq DQ 10Dq crystal field splitting (default 10Dq = 8065 cm-)
-cut CUT 10Dq crystal field splitting (default 10Dq = 8065 cm-)
-B B B Racah Parameter B and the corresponding reduction (default B = 860 cm- * 1.)
-C C C Racah Parameter C and the corresponding reduction (default C = 4.477*860 cm- * 1.)
-n N Number of roots (default nroots = 500)
-ndisp Plot TS-diagram (default = on)
-ntxt Save TS-diagram and dd energies (default = on)
-slater Using Slater-Condon F2,F4 parameter instead Racah-Parameter B,C (default = off)
-v, --version Print version number and exit
-html Save TS-diagram and dd energies (default = on)
```

**Reference-Example** for d<sup>6</sup> for *B = 860 cm<sup>-</sup>* and *C = 3850 cm<sup>-</sup>*:
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