zincware

aaargs

Last released Nov 8, 2022

attribute autocompletion and argument parsing

MDSuite

Last released Aug 31, 2022

A postprocessing tool for molecular dynamics simulations.

SymDet

Last released Aug 18, 2021

Symmetry detection and Lie generator extraction.

ZnTrack

Last released Dec 19, 2023

Create, Run and Benchmark DVC Pipelines in Python

ZnVis

Last released Mar 22, 2023

Visualization of particle trajectories.

dask4dvc

Last released Apr 28, 2023

Use dask to run the DVC graph

dot4dict

Last released Feb 23, 2022

A Python Package to enable dot-notation on dictionaries

ipsuite

Last released Apr 19, 2024

A suite of tools for machine learned interatomic potentials.

mace-models

Last released Apr 22, 2024

Access pre-trained MACE models

rdkit2ase

Last released Jan 3, 2024

interface between rdkit and ASE

zndraw

Last released Feb 13, 2024

Display and Edit Molecular Structures and Trajectories in the Browser.

supercharge

Last released Jan 4, 2022

Expand Python Super Capabilities

znflow

Last released Feb 28, 2024

A general purpose framework for building and running computational graphs.

znframe

Last released Jan 19, 2024

ZnFrame - ASE-like Interface based on dataclasses

znh5md

Last released Dec 21, 2023

High Performance Interface for H5MD Trajectories

zninit

Last released Sep 21, 2023

Descriptor based dataclass implementation

znipy

Last released Feb 8, 2022

Easy imports from Jupyter Notebooks

znjson

Last released Mar 10, 2023

A Python Package to Encode/Decode some common file formats to json

znlib

Last released Nov 22, 2022

znslice

Last released Feb 27, 2023

Cache, advanced slicing and lazy loading for __getitem__