Scientific Workflows Python Packages

pytask

pytask is a workflow management system that facilitates reproducible data analyses.

spinmob

Rapid and flexible acquisition, analysis, fitting, and plotting in Python. Designed for scientific laboratories.

openomicsbench

Traceable omics benchmarks with multi-method matrices, regression gates, portable bundles and sequence tools.

scientific-computing-system

Pure-Python computational science with zero runtime dependencies: linear algebra, ODE/PDE solvers, quadrature, Monte Carlo, statistics, signal processing, quantum simulation, uncertainty quantification, sensitivity analysis, dimensional analysis, and reproducible workflows.

cognitive-discovery-platform

Pure-Python computational science with zero runtime dependencies: linear algebra, ODE/PDE solvers, quadrature, Monte Carlo, statistics, signal processing, quantum simulation, uncertainty quantification, sensitivity analysis, dimensional analysis, and reproducible workflows.

qmflows

This library tackles the construction and efficient execution of computational chemistry workflows

cognitive-discovery-system

Pure-Python computational science with zero runtime dependencies: linear algebra, ODE/PDE solvers, quadrature, Monte Carlo, statistics, signal processing, quantum simulation, uncertainty quantification, sensitivity analysis, dimensional analysis, and reproducible workflows.

showyourwork

A workflow for reproducible and open scientific articles

nano-qmflows

Package containing several workflows to compute molecular properties for nanomaterials

furox-scientific-toolkit-mcp

A unified open-source scientific toolkit integrating seven research and AI software projects through the Model Context Protocol (MCP).

wfcommons

WFCommons: A Framework for Enabling Scientific Workflow Research and Development

nlesc-cat

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.

sciluigi

A light-weight wrapper library around Spotify's Luigi workflow library to make writing scientific workflows more fluent, flexible and modular

dh5

Dictionary H5 — package that enables the seamless manipulation of HDF5 files, treating them like traditional dictionaries.

kisseru

Script your pipelines...

rexf

A lightweight Python library for reproducible computational experiments with an ultra-simple, smart API. From idea to insight in under 5 minutes, with zero configuration.

workflowhub

WFCommons: A Framework for Enabling Scientific Workflow Research and Development

wrench-api

WRENCH's Python API