Integration of Pydantic with Kedro.

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

Pretty good call graphs for dynamic languages

Cache dependencies and build outputs in GitHub Actions

Simple, hackable offline speech to text - using the VOSK-API.

The OpenTF Manifesto expresses concern over HashiCorp's switch of the Terraform license from open-source to the Business Source License (BSL) and calls for the tool's return to a truly open-source …

Perturbation Analysis in the scverse ecosystem.

ibus-typing-booster is a completion input method for faster typing

Shows the length of GROMACS XTC files.

This is a basic text expander app for android. Use it as a espanso companion app, as it parses the yaml files in espanso/match

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

Cookiecutter for setting up python projects with pixi that just work

A reactive notebook for Python — run reproducible experiments, query with SQL, execute as a script, deploy as an app, and version with git. All in a modern, AI-native editor.

A generative AI extension for JupyterLab

Create beautiful, publication-quality books and documents from computational content.

A docker image for the pixi package manager 🐳 📦

Simple, unified interface to multiple Generative AI providers

Quickly rewrite git repository history (filter-branch replacement)

Chat with your database or your datalake (SQL, CSV, parquet). PandasAI makes data analysis conversational using LLMs and RAG.

Streamlined version of VirtualFlow combining both VFVS and VFLP, designed to run on slurm, parallelized across nodes & CPUs

VirtualFlow for Ligand Preparation

Streamlined version of VirtualFlow combining both VFVS and VFLP

Chat with your notes & see links to related content with AI embeddings. Use local models or 100+ via APIs like Claude, Gemini, ChatGPT & Llama 3

Cookiecutter template for a simple jupyter book

A tool for automated uploading and version management of scientific data to Zenodo

Command line scientific data management tool

Long Range Zip

Long Range Zip. Updated and Enhanced version of ckolivas' lrzip project. Lots of new features. Better compression. Actively maintained.