Python HPC

Open-source Python projects categorized as HPC

High Performance Computing. Scientists, engineers, and researchers use high performance computing (HPC) for incredibly computationally intensive tasks, like those used in weather forecasting, oil and gas exploration, physics, quantum mechanics, and other areas.

While HPC can be run on a single system, its real power comes from connecting multiple HPC nodes into a cluster, which may also be called a supercomputer. This provides the capabilities to compute extreme-scale simulations that are not feasible or even possible on a single system.

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Top 23 Python HPC Projects

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  1. ColossalAI

    Making large AI models cheaper, faster and more accessible

  2. AppSignal

    AppSignal knows why the f*#k it crashed. Stop vibe-debugging. Every exception, every backtrace, grouped so you see patterns, not noise.

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  3. spack

    A flexible package manager that supports multiple versions, configurations, platforms, and compilers.

    Project mention: Pkgsrc Is Cool (2022) | news.ycombinator.com | 2026-09-14

    In a similar vein, Spack and Easybuild are similar (more recent) build systems which are often used in the HPC space.

    * https://spack.io

    * https://easybuild.io

  4. udocker

    A basic user tool to execute simple docker containers in batch or interactive systems without root privileges.

  5. covalent

    Pythonic tool for orchestrating machine-learning/high performance/quantum-computing workflows in heterogeneous compute environments. (by AgnostiqHQ)

  6. devito

    DSL and compiler framework for automated finite-differences and stencil computation

  7. prometeo

    An experimental Python-to-C transpiler and domain specific language for embedded high-performance computing

  8. JAXFLUIDS

    Differentiable Fluid Dynamics Package

  9. SaaSHub

    SaaSHub - Software Alternatives and Reviews. SaaSHub helps you find the best software and product alternatives

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  10. hpc-container-maker

    HPC Container Maker

  11. pipefunc

    Lightweight fast function pipeline (DAG) creation in pure Python for scientific (HPC) workflows 🕸️🧪

  12. jug

    Parallel programming with Python

  13. easybuild-easyconfigs

    A collection of easyconfig files that describe which software to build using which build options with EasyBuild.

  14. arrayfire-python

    Python bindings for ArrayFire: A general purpose GPU library.

  15. pyccel

    Python extension language using accelerators

    Project mention: Show HN: Nimic – Pure Python as a systems language with AOT compilation | news.ycombinator.com | 2026-06-23

  16. deephyper

    DeepHyper: A Python Package for Massively Parallel Hyperparameter Optimization in Machine Learning

  17. arkouda

    Arkouda (αρκούδα): Interactive Data Analytics at Supercomputing Scale :bear:

  18. SmartSim

    SmartSim Infrastructure Library.

  19. shenfun

    High performance computational platform in Python for the spectral Galerkin method

  20. singularity-hpc

    Local filesystem registry for containers (intended for HPC) using Lmod or Environment Modules. Works for users and admins.

  21. pykokkos

    Performance portable parallel programming in Python backed by Kokkos

  22. entangle

    A lightweight (serverless) native python parallel processing framework based on simple decorators and call graphs.

  23. operon

    AI-powered IDE for bioinformatics — built by biologists, for biologists (by swaruplab)

    Project mention: Claude Science | news.ycombinator.com | 2026-06-30

    Seems to be based on https://github.com/swaruplab/operon as evidenced by the authorization dialog and https://x.com/testingcatalog/status/2037684573161783373 .

    Mostly targeted at life sciences - e.g. integration for FDA, PubMed, genomics databases but no ACM / IEEE / arXiv as far as I can tell.

  24. waldur-mastermind

    Waldur MasterMind is a hybrid cloud orchestrator.

  25. luna

    Provisioning tool for clusters (by dchirikov)

  26. SaaSHub

    SaaSHub - Software Alternatives and Reviews. SaaSHub helps you find the best software and product alternatives

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NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).

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Index

What are some of the best open-source HPC projects in Python? This list will help you:

# Project Stars
1 ColossalAI 41,440
2 spack 5,138
3 udocker 1,771
4 covalent 868
5 devito 715
6 prometeo 654
7 JAXFLUIDS 653
8 hpc-container-maker 519
9 pipefunc 482
10 jug 463
11 easybuild-easyconfigs 449
12 arrayfire-python 421
13 pyccel 398
14 deephyper 310
15 arkouda 283
16 SmartSim 275
17 shenfun 232
18 singularity-hpc 134
19 pykokkos 127
20 entangle 104
21 operon 99
22 waldur-mastermind 76
23 luna 60

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