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ai-justice

AI-Justice: An innovative Python-based project leveraging large language models for automated scoring of documents

alcf-user-guides

ALCF User Documentation

allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

ant

Just another analysis toolkit for A2

apex

A PyTorch Extension: Tools for easy mixed precision and distributed training in Pytorch

ase

Atomic Simulation Environment - mirror of https://gitlab.com/ase/ase

autofile

Constructs and manages the AutoMech database filesystem for theoretical data

autogpt4qc

AutoGPT is the vision of accessible AI for everyone, to use and to build on. Our mission is to provide the tools, so that you can focus on what matters.

balsam

High throughput workflows and automation for HPC

box

A repo to share files

bphash

Simple hashing library for C++

cclib

Parsers and algorithms for computational chemistry logfiles

cereal

A C++11 library for serialization

chemcrew

ChemCrew

chemdash

chemlab

The chemistry library you were waiting for

container

container_nwchem

NWChem container recipe

cppyy

daal4py

sources for daal4py - a convenient Python API to DAAL

data-materials-chemistry-nanoscience

diluvian

Flood filling networks for segmenting electron microscopy of neural tissue

dint

Simulates classical and semiclassical trajectories of electronically adiabatic and non-adiabatic processes

eigensolvers

exchcxx

Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++

ezhpc

Interactive and simplified high-performance computing with Jupyter notebook

ffn

Flood-Filling Networks for instance segmentation in 3d volumes.

geometric

Geometry optimization code that includes the TRIC coordinate system

gitup

A tool that utilizes the GitHub API to upload files to a repository directly without the need for local git commands.

inertia

Python package to calculate matrix inertia using PETSc and SLEPc