Starred repositories
A library for directly calling PyTorch ML models from Fortran.
A high-performance toolkit for quantum and classical chemistry calculations.
A single-file, ANSI C, command-line parsing library that parses GNU-style command-line options.
Small, single-file TOML parser written in Modern Fortran
A markup-based typesetting system that is powerful and easy to learn.
CLI tool to perform cost analysis on your Azure subscription
An interactive structure/property explorer for materials and molecules
Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
Implementation of the Aurora model for Earth system forecasting
A lightweight ab initio molecular dynamics simulation program
Graphormer is a general-purpose deep learning backbone for molecular modeling.
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham d…
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
A Fortran linter, written in Rust and installable with Python.
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
STORMM: Structure and TOpology Replica Molecular Mechanics
Unofficial CLI to list and enable Azure Privileged Identity Management (PIM) roles
numfocus / MOSS
Forked from eyermt/mossMap of Open Source Science
This repository will be used to gather unconference topics and facilitate voting on topics for the NumFOCUS 2024 Project Summit.
Thin, unified, C++-flavored wrappers for the CUDA APIs