31 projects
znlib
dask4dvc
Use dask to run the DVC graph
rdkit2ase
Interface between rdkit and ASE
molsaic
Python package for performing cluster-cutout calculations
massband
Molecular dynamics post-processing and analysis package
znframe
ZnFrame - ASE-like Interface based on dataclasses
vectra
Vector Transformations and Thermostats for ASE Atoms and Molecules
zntrack
Create, Run and Benchmark DVC Pipelines in Python
SymDet
Symmetry detection and Lie generator extraction.
ipsuite
A suite of tools for machine learned interatomic potentials.
znjson
A Python Package to Encode/Decode some common file formats to json
molify
Molecular Structure Interface with RDKit, ASE, Packmol and NetworkX
znipy
Easy imports from Jupyter Notebooks
zninit
Descriptor based dataclass implementation
zndraw
ZnDraw
supercharge
Expand Python Super Capabilities
znfields
Lazy evaluation of dataclass fields
ZnVis
Visualization of particle trajectories.
werkbank
Model Context Protocol for Atomistic Simulations
hillclimber
Python interfaces for the plumed library with enhanced sampling.
znflow
A general purpose framework for building and running computational graphs.
znslice
Cache, advanced slicing and lazy loading for __getitem__
znh5md
ASE Interface for the H5MD format.
znsocket
Python implementation of a Redis-compatible API using websockets.
mace-models
Access pre-trained MACE models
dot4dict
A Python Package to enable dot-notation on dictionaries
MDSuite
A postprocessing tool for molecular dynamics simulations.
laufband
Parallel Iteration with File-Based Coordination
paraffin
Parallel execution of DVC stages
rclone-filesystem
A Python package for integrating rclone with fsspec
aaargs
attribute autocompletion and argument parsing
