31 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
ZnDraw
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
ASE Interface for the H5MD format.
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__
hillclimber
Python interfaces for the plumed library with enhanced sampling.
vectra
Vector Transformations and Thermostats for ASE Atoms and Molecules
paraffin
Parallel execution of DVC stages
znsocket
Python implementation of a Redis-compatible API using websockets.
laufband
Parallel Iteration with File-Based Coordination
rclone-filesystem
A Python package for integrating rclone with fsspec
molify
Molecular Structure Interface with RDKit, ASE, Packmol and NetworkX
massband
Molecular dynamics post-processing and analysis package
werkbank
Model Context Protocol for Atomistic Simulations
molsaic
Python package for performing cluster-cutout calculations
znfields
Lazy evaluation of dataclass fields
