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A reactive notebook for Python — run reproducible experiments, query with SQL, execute as a script, deploy as an app, and version with git. Stored as pure Python. All in a modern, AI-native editor.
HTML Preview for GitHub Repositories
quantitative electron microscopy analysis toolkit
Sphinx theme from Read the Docs
Package for calculation of small angle scattering models using OpenCL.
GitHub Action that uploads coverage to Codecov ☂️
The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
check code for common misspellings
NetworkX API for Neo4j Graph Algorithms.
Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
📦 GitHub Action for creating GitHub Releases
Automatically commit and push changed files back to GitHub with this GitHub Action for the 80% use case.
wxPython's Project Phoenix. A new implementation of wxPython, better, stronger, faster than he was before.
Graph Neural Network Library for PyTorch
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Reviews for the Journal of Open Source Software
A community-curated list of resources related to self-driving labs which combine hardware automation and artificial intelligence to accelerate scientific discovery.
Cookiecutter for uploading to conda-forge.
scikit-package - software packaging standards and roadmap for sharing reproducible scientific software
Python library for PDF calculation and assortment of real-space utilities.
The latest documentation for the Materials Project.