High Throughput Python Packages

quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

atomate2

atomate2 is a library of computational materials science workflows

py-sharedmemory

Optimized Python IPC: Uses shared memory to bypass multiprocessing queue I/O bottlenecks, ideal for large data (1MB+) in scientific computing, RL, etc. Reduces system load and improves latency

spindry

Low-cost host-guest conformer generation

mchammer

Implementation of cheap Monte Carlo optimisation of bonds in molecules

masci-tools

Post-processing toolkit for electronic structure calculations

aiida-kkr

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

aiida-fleur

AiiDA Plugin for running the FLEUR code and its input generator. Also includes high-level workchains and utilities

rl-warp-drive

Extremely Fast End-to-End Deep Multi-Agent Reinforcement Learning Framework on a GPU (JMLR 2022)

shapeout

Shape-Out has been superseded by Shape-Out 2.

muse-xtal

A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials

flexgen

Running large language models on a single GPU for throughput-oriented scenarios.

annotate-ez

High-throughput curation and visualization of large-scale single-cell microscopy images, in a lightweight GUI.

quasar-core

QUASAR: Quantum Universal Autonomous System for Atomistic Research

cifkit

High-throughput .cif analysis made easy. DOI: https://doi.org/10.21105/joss.07205

hts-tools

Parsing and analysing platereader absorbance and fluorescence data.

bindflow

A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS

poremapper

cavity shape and size mapping by growing a guest inside a host

pyfgcz

Move and Convert Mass Spectrometry Data using BioBeamer and FCC

mol-ellipsize

Ellipsoid fitting over conformer ensembles for calculating size.

shadowkv

[ICML 2025 Spotlight] ShadowKV: KV Cache in Shadows for High-Throughput Long-Context LLM Inference