20 projects
aaargs
attribute autocompletion and argument parsing
MDSuite
A postprocessing tool for molecular dynamics simulations.
SymDet
Symmetry detection and Lie generator extraction.
ZnTrack
Create, Run and Benchmark DVC Pipelines in Python
ZnVis
Visualization of particle trajectories.
dask4dvc
Use dask to run the DVC graph
dot4dict
A Python Package to enable dot-notation on dictionaries
ipsuite
A suite of tools for machine learned interatomic potentials.
mace-models
Access pre-trained MACE models
rdkit2ase
interface between rdkit and ASE
zndraw
Display and Edit Molecular Structures and Trajectories in the Browser.
supercharge
Expand Python Super Capabilities
znflow
A general purpose framework for building and running computational graphs.
znframe
ZnFrame - ASE-like Interface based on dataclasses
znh5md
High Performance Interface for H5MD Trajectories
zninit
Descriptor based dataclass implementation
znipy
Easy imports from Jupyter Notebooks
znjson
A Python Package to Encode/Decode some common file formats to json
znlib
znslice
Cache, advanced slicing and lazy loading for __getitem__