Franco Moitzi's repositories
ParallelSample
example for parallel computation
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
BayesianOptimization
A Python implementation of global optimization with gaussian processes.
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
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
likwid
Performance monitoring and benchmarking suite
MakeTestProject
test project to test the make file
markdown-it
Markdown parser, done right. 100% CommonMark support, extensions, syntax plugins & high speed
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.
TestAutomationCreation
Test the automatic integration of a submodule
TradeOffRelations
Supplementary materials: Ab initio framework for deciphering trade-off relationships in multi-component alloys