Rich is a Python library for rich text and beautiful formatting in the terminal.

A python package for performing GROMACS simulation ensembles

AutoDock Vina

VMD Plugin and associated scripts to build lignin structures from topological specifications

🚀 Software Developer Portfolio Template that helps you showcase your work and skills as a software developer. (This is currently not being actively maintained)

Extended Vim syntax highlighting for C and C++ (C++11..26)

Animations of random double pendulums

TOML for Modern C++

Header-only TOML config file parser and serializer for C++17.

An embarassingly simple progress bar for C++ loops

Density based object completion over PBC.

mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data

All natural pine, faux fur and a bit of soho vibes for the classy minimalist

High accuracy RAG for answering questions from scientific documents with citations

A standalone implementation of the MPI Fortran 2018 module

Seamless operability between C++11 and Python

the simple alchemistry test set

A flexible, templated GPU library of neighbor search algorithms.

Conversion tool for molecular simulations

Light-weight, simple and fast XML parser for C++ with XPath support

helPME: an efficient library for particle mesh Ewald

CLI11 is a command line parser for C++11 and beyond that provides a rich feature set with a simple and intuitive interface.

Matplotlib style sheets to nicely format figures for scientific papers, thesis and presentations while keeping them fully editable in Adobe Illustrator.

Yet Another Dotfiles Manager

openpilot is an operating system for robotics. Currently, it upgrades the driver assistance system on 300+ supported cars.

Make a bunch of molecules

A Fortran library to read and write MD trajectories.

Thermodynamically Explainable Representations of AI and other black-box Paradigms