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atomsk

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

bml

The Basic Matrix Library (bml)

ccs

Curvature Constrained Splines

cif2cell

Generating geometries for electronic structure calculations from CIF files.

cif2cell-lammps

cmakehelloelsi

Test example for cmake hello world with library import

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.

daresbury_xtb

Material for the DFTB+ school in Daresbury 2022

ddpcm

A fast domain decomposition based implementation of the COSMO solvation model

develguide

DFTB+ developer guide

develpages

Files and scripts used to generate DFTB+ developer pages

dftbp-extmodel

External model for DFTB+ code via a library

dftbplus

DFTB+ general package for performing fast atomistic simulations

dftbplus-feedstock

A conda-smithy repository for dftbplus.

dftbplus.github.io

Github pages for dftbplus

dftbplus_restarter

Scripts to easily prepare input files to restart DFTB+ MD simulations

dftd3-lib

Library version of S. Grimmes DFTD3 code.

displot

Displot - Dislocation counter and plotter

dpdata

Manipulating DeePMD-kit, VASP, LAMMPS data formats.

fortuno

User friendly, flexible and extensible object-oriented Fortran unit testing framework for testing serial, MPI-parallelized and coarray-parallelized applications

fypp

Python powered Fortran preprocessor

fytest

Instant unit testing framework for Fortran

hexagonalfigure

Sketch for (10-11) plane

hsd-python

Python routines to manipulate HSD data

hsdparser

i-pi

i-PI: a universal force engine

latex-github-collab

A Github template for writing LaTeX documents collaboratively with automatic rendering using Github actions.

libmsym

molecular point group symmetry lib

libnegf

libsaydx

Library implementation of the saydx specifications