Metadata-Version: 2.4
Name: csslib
Version: 1.0
Summary: CSSlib is an open-source code for building configuration search space (CSS) of disordered crystals.
Author: A.V. Krautsou
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Requires-Python: >=3.9
Description-Content-Type: text/markdown
Requires-Dist: jupyter==1.0.0
Requires-Dist: matplotlib==3.10.7
Requires-Dist: numpy==1.26.4
Requires-Dist: pandas==2.3.2
Requires-Dist: plotly==6.3.1
Requires-Dist: pymatgen==2025.6.14
Requires-Dist: pymatgen-analysis-defects==2025.1.18
Requires-Dist: scipy==1.15.3
Requires-Dist: tqdm==4.67.1
Requires-Dist: networkx==3.4.2

<p align="center">
  <img src="./logo.jpg" width="20%" title="CSSlib" alt="CSSlib"/>
</p>

# CSSlib

CSSlib is an open-source code for building configuration search space (CSS) of disordered crystals.

Installation
-----
**CSSlib** requires **Supercell** program. Details on **Supercell** installation can be found at the corresponding [website](https://orex.github.io/supercell/download/).

Tutorial
-----
The best way to learn how to use **CSSlib** is through the [tutorial notebook](csslib_example.ipynb).

References & Citing
-----
If you use this code, please consider citing works that actively used the CSS approach, which resulted in the creation of this library:

1. A.V. Krautsou, I.S. Humonen, V.D. Lazarev, R.A. Eremin, S.A. Budennyy<br/>
   "Impact of crystal structure symmetry in training datasets on GNN-based energy assessments for chemically disordered CsPbI<sub>3</sub>"<br/>
   https://doi.org/10.1038/s41598-025-92669-3
2. N.A. Matsokin, R.A. Eremin, A.A. Kuznetsova, I.S. Humonen, A.V. Krautsou, V.D. Lazarev, Y.Z. Vassilyeva, A.Y. Pak, S.A. Budennyy, A.G. Kvashnin, A.A. Osiptsov<br/>
   "Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach"<br/>
   https://doi.org/10.1038/s41524-025-01628-z
3. R.A. Zaripov, R.A. Eremin, I.S. Humonen, A.V. Krautsou, V.V. Kuznetsov, K.E. GermanS, S.A. Budennyy, S.V. Levchenko</br>
   "First-principles data-driven approach for assessment of stability of Tc-C systems"</br>
   https://doi.org/10.1016/j.actamat.2025.121704
