bhourahine

atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

bml

The Basic Matrix Library (bml)

cif2cell

Generating geometries for electronic structure calculations from CIF files.

cif2cell-lammps

CyGutz

A versatile Gutzwiller solver to optimize the single Slater determinant and local many-body degrees of freedom simultaneously within the Gutzwiller approximation or equivalently Slave-boson approach.

ddPCM

A fast domain decomposition based implementation of the COSMO solvation model

dftbplus-feedstock

A conda-smithy repository for dftbplus.

displot

Displot - Dislocation counter and plotter

HexagonalFigure

Sketch for (10-11) plane

hsdparser

libsaydx

Library implementation of the saydx specifications

nomad-parser-dftbplus

This is a NOMAD parser for DFTB+. It will read DFTB+ input and output files and provide all information in NOMAD's unified Metainfo based Archive format.

NURBS-Python

Object-oriented pure Python B-Spline and NURBS library

ParticleParticle

A simple model based on particle-particle electrostatic interactions

qmd-progress

PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.

scafacos

ScaFaCoS library for Fast Coulomb Solvers

slako-doc

Slater-Koster formats for DFTB

sparseGrid

Some routines for sparse grids

specification

Specifications for structured array data exchange

spglib

C library for finding and handling crystal symmetries

strathbeamer

Strathclyde University LaTeX beamer template

testparams

Parametrisations used for testing DFTB+

toscam

Toolbox for performing linear-scaling density functional theory + dynamical mean field theory