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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"
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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.
A Python package standard and generator for scientific code
Python library for PDF calculation and assortment of real-space utilities.
framework for complex modeling and atomic structure optimization
The latest documentation for the Materials Project.
The code for the nmfMapping App on difpy-cmi
Crystal structure container and parsers for structure formats.
a tutorial and 'cookiecutter' template for a scientific Python library