Show HN: Fast Thermodynamic Calculations in Python

https://dlr-institute-of-future-fuels.github.io/gaspype/

45•Saloc•7h ago

I built gaspype, a Python library for fast thermodynamic calculations, like equilibrium reactions. It's lightweight, written in typed Python/Numpy, and comes with a large species database.

Gaspype operates on multidimensional arrays for composition, temperature and pressure. It is designed for a flat learning curve and compact syntax for pocket calculator-like use in Jupyter Notebooks, as well as high performance for integration in large physical models. One central goal is the portability to GPU frameworks like JAX or PyTorch for performance as well as direct integrability in ML pipelines.

Checkout the examples, I'd love to hear you feedback, use cases, or feature ideas.

Repo is located here: https://github.com/DLR-Institute-of-Future-Fuels/gaspype

Comments

2cynykyl•6h ago

This looks really promising, thank you! I have been using chemicals for things like this but it is not good at multiple conditions so your approach will teally help me. Btw, there is no link to the repo on the docs psge, st least on my phone. I want to star your repo.

Saloc•5h ago

Thank you! Repo is located here: https://github.com/DLR-Institute-of-Future-Fuels/gaspype

steppi•5h ago

Very cool project. If you haven't already, for JAX and PyTorch support take a look at the Python Array API Standard, https://data-apis.org/array-api/latest/, and see https://data-apis.org/array-api-compat/ for how to use it. If you have or can write everything in terms of the subset of NumPy supported in the Array API Standard, you can get support for alternative array libraries almost for free.

Saloc•4h ago

That looks like a valuable resource, thank you! I already mostly stuck to a subset supported by NumPy and JAX (because that's the array libraries I'm familiar with). I hope the other are not to far off...

baq•5h ago

    import gaspype

I commend you for not wasting an opportunity to pick a great name for this package.

amelius•3h ago

[oops]

fastasucan•3h ago

This isnt built on pandas...

FilosofumRex•2h ago

I use Aspen-Hysys which is extremely expensive for non-commercial users, and would love to have a Pythonic alternative.

That said, there's a long tail of features needed to make it practical (mole/mass/vol frac conversion, unit conversions, chemical Rxn, Steam tables etc.)

LLMs caused drastic vocabulary shift in biomedical publications

Mini NASes marry NVMe to Intel's efficient chip

EverQuest

How to Incapacitate Google Tag Manager and Why You Should (2022)

Why I left my tech job to work on chronic pain

Air Pollution May Contribute to Development of Lung Cancer in Never-Smokers

Compression Dictionary Transport

Kepler.gl

Eight dormant Satoshi-era Bitcoin wallets reactivated after 14 yrs

Show HN: I AI-coded a tower defense game and documented the whole process

UpCodes (YC S17) is hiring a Head of Ops to automate construction compliance

Writing a Game Boy Emulator in OCaml

Larry (cat)

ChatGPT creates phisher's paradise by serving the wrong URLs for major companies

``Free as Air, Free as Water, Free as Knowledge'' (1992)

Bcachefs may be headed out of the kernel

Gremllm

Is an Intel N100 or N150 a better value than a Raspberry Pi?

Lens: Lenses, Folds and Traversals

In a milestone for Manhattan, a pair of coyotes has made Central Park their home

Can Large Language Models Play Text Games Well?

Show HN: BunkerWeb – the open-source and cloud-native WAF

Wind Knitting Factory

Zig breaking change – initial Writergate

Show HN: A cross-platform terminal emulator written in Java

The Novelty of the Arpanet

Rust and WASM for Form Validation

Killer whales groom each other with pieces of kelp

Logging Shell Commands in BusyBox? Yes, You Can Now

A Rust-TypeScript integration