43 projects
znlib
dask4dvc
Use dask to run the DVC graph
rdkit2ase
Interface between rdkit and ASE
molsaic
Python package for performing cluster-cutout calculations
plumed-nodes
Python interfaces for the plumed library.
massband
Molecular dynamics post-processing and analysis package
zndraw-auth
Shared authentication for ZnDraw using fastapi-users
znframe
ZnFrame - ASE-like Interface based on dataclasses
zndraw-joblib
FastAPI job queue with SQLite-backed persistence for ZnDraw
ips-nequip
None
znmdakit
MD post processing tools.
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
riszotto
CLI tool for searching and reading papers from a local Zotero library
ips-mace
MACE IPSuite Plugin
zndraw-utils
ZnDraw Extensions
zndraw
ZnDraw
supercharge
Expand Python Super Capabilities
znfields
Lazy evaluation of dataclass fields
findllm
Detect AI-generated text using GPT-2 token prediction analysis
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.
ipsuite-core
core functionality and base classes for IPSuite
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
asebytes
Fast binary serialization and storage for ASE Atoms.
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
zndraw-socketio
Typed wrapper for python-socketio with Pydantic validation and dependency injection.
