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acons

A modern C++ header-only library for constructing N-dimensional arrays

aiida-adamant

AiiDA plugin for performing alloy modelling with Green's function based DFT methods

atomicdftpp

Solving atomic DFT

auagtutorials

bayesianoptimization

A Python implementation of global optimization with gaussian processes.

bayesinterference

commit-message-emoji

Every commit is important. So let's celebrate each and every commit with a corresponding emoji! :smile:

dftatom

Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations

ecalj

The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).

entropycalculator

Program that calculate a entropy-like fingerprint for order

example

guimachinelearning

GUI Project

hpc-workshop

Code samples used for HPC optimization training

hybrid-cuckoo-search

Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-Solution Alloy Structure Design Tool

ising

Simple ising calculator

kkr

Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation

klustakwik2

Fast software for high-dimensional cluster analysis using the masked EM algorithm for Gaussians mixtures

lammps

Public development project of the LAMMPS MD software package

likwid

Performance monitoring and benchmarking suite

lsms

LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.

madelung

Madelung matrix for LSMS

maketestproject

test project to test the make file

markdown-it

Markdown parser, done right. 100% CommonMark support, extensions, syntax plugins & high speed

must

Multiple Scattering Theory code for first principles calculations

nbody-demo

This is an example code based on a simple N-body simulation written in C++ which can be used to demonstrate the functionality of the Intel® compiler report and Intel® Advisor.

oneapi-containers

parallelsample

example for parallel computation

projectstructureexample

This project provides an example structure for future projects

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

shortuuid

A generator library for concise, unambiguous and URL-safe UUIDs.