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abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

abinit-research-tools

Some scripts for automating simulation with Abinit

abinit-simulations-doped-hex-bn

Simulations of hexagonal boron-nitride using Abinit

abinit-simulations-graphene

Simulation of graphene using Abinit

abinitgui

GUI for Abinit package (https://gui.abinit.org)

abipy

Open-source library for analyzing the results produced by ABINIT

abitutorials

Abinit tutorials based on AbiPy

absolute_integrator

ase-espresso

ase interface for Quantum Espresso

atompaw-pbesol-jthv1.1

JTH PBEsol scalar-relativistic table version 1.1

atompaw-pbesol-sr

Latest version of the PAW PBEsol SR pseudopotentials

automatic-quantum-espresso-to-yambo-scripts-in-hpc

This is an automatic set of scripts that does all the computations at one shot.

cltem

OpenCL TEM/STEM simulation code

cp2k

Quantum chemistry and solid state physics software package

drprobe_clt

Dr. Probe command-line tools for HR-(S)TEM image simulation

ebooks

eels-mapping-program

Matlab code and GUI for applying automated curve fitting methods to a full STEM-EELS Spectrum Image

eelsmodel

git

Git Source Code Mirror - This is a publish-only repository and all pull requests are ignored. Please follow Documentation/SubmittingPatches procedure for any of your improvements.

hyperspy

Multidimensional data analysis

im2ode

Inverse Design of Materials by Multi-objective Differential Evolution

irrep2020

irvsp

to compute Irreducible Representations of electronic states in Vienna ab-initio Simulation Package (irvsp) -------------------- Please cite arXiv:2002.04032 when you use any code in this repository.

koopmans-copy

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

lapack-release

LAPACK official release branches

libxsmm

Library targeting Intel Architecture for specialized dense and sparse matrix operations, and deep learning primitives.

malspy

Machine Learning for Spectral Imaging

multem

must

Multiple Scattering Theory code for first principles calculations

mustem

Open source version of the MuSTEM multislice electron microscopy simulation code, developed at the University of Melbourne.