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.

1.1M 258 73

atomate2

atomate2 is a library of computational materials science workflows

49K 307 145

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

13K 3 0

spindry

Low-cost host-guest conformer generation

4K 1 0

mchammer

Implementation of cheap Monte Carlo optimisation of bonds in molecules

4K 12 1

aiida-kkr

AiiDA plugin for the JuKKR codes

3K 16 10

masci-tools

Post-processing toolkit for electronic structure calculations

2K 18 11

aiida-fleur

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

1K 15 8

flexgen

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

1K 9K 591

rl-warp-drive

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

808 503 83

shapeout

Shape-Out has been superseded by Shape-Out 2.

748 5 5

bindflow

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

636 154 17

cifkit

A Python package for coordination geometry and atomic site analysis.

527 5 2

hts-tools

🏮 Parsing and analysing platereader absorbance and fluorescence data.

299 0 1

muse-xtal

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

256 10 0

poremapper

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

254 9 1