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2d-pnictogens

Raw data for the 2d pnictogens

bapt

Band alignment plotting tool

esl-bundle

The Electronic Structure Library Bundle. Please note that this is a mirror of https://gitlab.com/ElectronicStructureLibrary/esl-bundle.

gnuplot-examples

gqca_alloys

Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)

honpas

HONPAS based on SIESTA-4.1.5

hotbit

ASE density-functional tight-binding calculator

openmx-hks

A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files

pbsweb

Web interface to show nodes, queues and jobs on a High Performance Compute Cluster using PBS Pro

skpar

skprogs

Basic programs for generating Slater-Koster files for the DFTB-method

slme-fortran90

SLME implementation in Fortran90

sod

Site-Occupation Disorder

tb2j

a python package for computing magnetic interaction parameters

vasp-elastic

Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities

vasp-infrared-intensities

A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.

vasp-pp

VASP Post Processing Tools

vasp-raman

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

wannier-ecosystem-registry

A registry of codes composing the "Wannier Software Ecosystem"

wantibexos

WanTiBEXOS code repository

wxamps-2d

development 2D version of wxAMPS