Metadata-Version: 2.4
Name: massband
Version: 0.1.4
Summary: Molecular dynamics post-processing and analysis package
License-Expression: MIT
Requires-Dist: ase>=3.26.0
Requires-Dist: jax>=0.5.0
Requires-Dist: kinisi>=2.0.2
Requires-Dist: laufband>=0.1.3
Requires-Dist: lazy-loader>=0.4
Requires-Dist: matplotlib>=3.10.3
Requires-Dist: networkx>=3.5
Requires-Dist: pint>=0.23
Requires-Dist: plotly>=6.2.0
Requires-Dist: rdkit2ase>=0.1.11
Requires-Dist: scipy>=1.16.1
Requires-Dist: seaborn>=0.13.2
Requires-Dist: tqdm>=4.67.1
Requires-Dist: uravu>=1.3.0
Requires-Dist: vesin>=0.3.7
Requires-Dist: znh5md>=0.4.8
Requires-Dist: zntrack>=0.8.8
Requires-Dist: jax[cuda] ; extra == 'cuda'
Requires-Python: >=3.11
Provides-Extra: cuda
Description-Content-Type: text/markdown

# Massband

Molecular Dynamics post processing tools for large scale simulation data.

TODO: heatmap von den charges in den Trainignsdaten mit rdkit
TODO: plumed selector to plot CVs e.g. 2D angle via distance, cation-anion distance
TODO: something with clusters?
