High Performance Computing Python Packages

metaflow

Build, Manage and Deploy AI/ML Systems

metaflow-stubs

Build, Manage and Deploy AI/ML Systems

envpool

C++-based high-performance parallel environment execution engine (vectorized env) for general RL environments.

accelerator

The Accelerator is a tool for fast and reproducible processing of eBay-scale datasets on a single computer.

neuron-nightly

NEURON Simulator

dace

DaCe - Data Centric Parallel Programming

neuron

NEURON Simulator

mtkahypar

Mt-KaHyPar (Multi-Threaded Karlsruhe Hypergraph Partitioner) is a shared-memory multilevel graph and hypergraph partitioner equipped with parallel implementations of techniques used in the best sequential partitioning algorithms. Mt-KaHyPar can partition extremely large hypergraphs very fast and with high quality.

prospr

Prospr is a universal toolbox for protein structure prediction within the HP-model. The Python package is based on a C++ core, which gives Prospr its high performance. The C++ core is made available as a separate zip file to facilitate high-performance computing applications. The package comes with many prediction algorithms and datasets to use.

librapid

A highly optimised C++ library for mathematical applications and neural networks.

mdapy

A simple and fast python library to handle the data generated from molecular dynamics simulations

cryosparc-tools

Python library that enables scripting access to CryoSPARC, a cryo-EM software package.

biomero

BIOMERO.analyzer - A python library for easy connecting between OMERO (jobs) and a Slurm cluster

adios2

Next generation of ADIOS developed in the Exascale Computing Program

jaxmore

There's more to JAX.

tff-nightly

High-performance TensorFlow library for quantitative finance.

fluidsim

:ocean: Framework for studying fluid dynamics with numerical simulations using Python (publish-only mirror). The main repo is hosted on https://foss.heptapod.net (Gitlab fork supporting Mercurial).

gafime

GPU-Accelerated Feature Interaction Mining Engine (GAFIME) — native heterogeneous execution across Rust CPU/SIMD, CUDA, ROCm/HIP, and Metal.

rlic

A minimal Line Integral Convolution extension for NumPy, written in Rust

nanogemm

Minimalist, bare-metal SIMD & Assembly GEMM engine for Python. Sub-microsecond CPU matrix multiplication & Native MCP Server (nanogemm-mcp).

coldfront

HPC Resource Allocation System

psyclone

PSyclone is a source-to-source Fortran compiler designed to programmatically optimise, parallelise and instrument HPC applications via user-provided transformation scripts.

mpi4jax

Zero-copy MPI communication of JAX arrays, for turbo-charged HPC applications in Python :zap:

prism-q

Fast Rust quantum circuit simulator. OpenQASM 3.0, multiple backends, AVX2 SIMD kernels, optional CUDA and MPI, QEC tooling, Python bindings.