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A unified interface for reading and writing object file formats

Parallel algorithms and data structures for tree-based adaptive mesh refinement (AMR) with arbitrary element shapes.

Tools to interface ChIMES with various external codes.

TUI for the Slurm Workload Manager

Library first implementation of the D3 dispersion correction

Multi-platform high-performance compute language extension for Rust.

a cheat-sheet for mathematical notation in code form

Exercises for learning Rust, by Ferrous Systems

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and…

Absolute solvation free energy calculations with OpenFF and OpenMM

A cDFT package in Python using PyTorch

Data-driven model reduction library with an emphasis on large scale parallelism and linear subspace methods

A generic and fast solver of mode-coupling theory-like integrodifferential equations

Python|Fortran implementation of SOFT ( Fast Fourier transforms on SO(3) )

Some example MPI programs

Differentiable Fluid Dynamics Package

JDFTx: software for joint density functional theory. To cite this software publication: http://www.sciencedirect.com/science/article/pii/S2352711017300559

Hyper-netted chain (HNC) solver for Ornstein-Zernike (OZ) equation

Codes for solving Ornstein-Zernike equation with Picard iteration method

Rust library for quantitative finance.

The Charm++ parallel programming system. Visit https://charmplusplus.org/ for more information.

Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)

XR Animator, AI-based Full Body Motion Capture and Extended Reality (XR) solution, powered by System Animator Online

This repository contains the AlphaCutter.py for the removal of non-globular regions from predicted protein structures.

An Emacs framework for the stubborn martian hacker

simple terminal UI for git commands

Statistical computation library for Rust

Parallel solvers for sparse linear systems featuring multigrid methods.