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High Throughput Python Packages

Python packages with the GitHub topic high-throughput. Sorted by relevance, with stars and monthly downloads.
Quantum-Accelerators
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
materialsproject
atomate2

atomate2 is a library of computational materials science workflows

49K 307 145
tobiaswuerth
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
andrewtarzia
spindry

Low-cost host-guest conformer generation

4K 1 0
andrewtarzia
mchammer

Implementation of cheap Monte Carlo optimisation of bonds in molecules

4K 12 1
JuDFTteam
aiida-kkr

AiiDA plugin for the JuKKR codes

3K 16 10
JuDFTteam
masci-tools

Post-processing toolkit for electronic structure calculations

2K 18 11
JuDFTteam
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
FMInference
flexgen

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

1K 9K 591
salesforce
rl-warp-drive

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

808 503 83
ZELLMECHANIK-DRESDEN
shapeout

Shape-Out has been superseded by Shape-Out 2.

748 5 5
ale94mleon
bindflow

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

636 154 17
bobleesj
cifkit

A Python package for coordination geometry and atomic site analysis.

527 5 2
scbirlab
hts-tools

🏮 Parsing and analysing platereader absorbance and fluorescence data.

299 0 1
chiang-yuan
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
andrewtarzia
poremapper

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

254 9 1
fgcz
pyfgcz

Move and Convert Mass Spectrometry Data using BioBeamer and FCC

250 2 1
fengxuyy
quasar-core

QUASAR: Quantum Universal Autonomous System for Atomistic Research

217 12 0
aminnaghdloo
annotate-ez

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

196 1 0
andrewtarzia
mol-ellipsize

Ellipsoid fitting over conformer ensembles for calculating size.

175 16 0
AI45Lab
openrt

Open-source red teaming framework for MLLMs with 42+ attack methods

139 249 18
bytedance
shadowkv

shadow kv cache

78 297 23
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