An interoperable Python framework for biomolecular simulation.

SMAC3: A Versatile Bayesian Optimization Package for Hyperparameter Optimization

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Domain specific language for configuration spaces in Python. Useful for hyperparameter optimization and algorithm configuration.

Operate and manipulate physical quantities in Python

Automatically convert relative imports to absolute

Enhanced cookiecutter template for Python libraries.

Write reproducible code for getting and processing ChEMBL

Free cross-platform password manager compatible with KeePass

general GTO integrals for quantum chemistry

A minimal, lightweight, informative zsh prompt theme

Simple, fast, accurate single-header microbenchmarking functionality for C++11/14/17/20

⛴ Docker images, and CI builders for Jekyll.

🙃 A delightful community-driven (with 2,400+ contributors) framework for managing your zsh configuration. Includes 300+ optional plugins (rails, git, macOS, hub, docker, homebrew, node, php, python…

A minimalist blog theme for hugo.

🚀 Kick-start your C++! A template for modern C++ projects using CMake, CI, code coverage, clang-format, reproducible dependency management and much more.

🕸️ input/output for many mesh formats

A python module for scientific analysis of 3D data based on VTK and Numpy

An open access book on scientific visualization using python and matplotlib

JSON for Modern C++

A curated list of awesome CMake resources, scripts, modules and examples.

A shell parser, formatter, and interpreter with bash support; includes shfmt

🤖 Keep your forks up-to-date via automated PRs

This project is aimed at jump-starting a C/C++ project that can build libraries, binaries and have a working unit test suite. It uses CMake build system and is deliberately completely minimal.

A curated list of awesome C++ (or C) frameworks, libraries, resources, and shiny things. Inspired by awesome-... stuff.

A terminal for a more modern age

Run macOS on QEMU/KVM. With OpenCore + Monterey + Ventura + Sonoma support now! Only commercial (paid) support is available now to avoid spammy issues. No Mac system is required.

A family of header-only, very fast and memory-friendly hashmap and btree containers.