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spglib

C library for finding and handling crystal symmetries

spgrep

On-the-fly generator of space-group irreducible representations

sphinx_rtd_theme

Sphinx theme for readthedocs.org

spin-texture-vasp

Spin Texture contains a C++-code as well as gnuplot scripts for generating and plotting spin textures

spyns

Monte Carlo simulations of magnetic systems in Python

stdlib

Fortran Standard Library

stm_2dscan

STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric data from a file with CHGCAR/PARCHG format and then interpolates the data onto specified two-dimensional (2D) slice in an arbitrary xy-plane, which will be saved as a '.png' format file.

stochasticschool

Materials used in a school on QMC methods

strengthcalculation-strain-stress

calculate the stress and strain relationship using VASP and QE

stringifor

Strings Fortran Manipulator with steroids

study-notes

Sphinx + Github + ReadtheDocs 部署文档

sumo

Heavyweight plotting tools for ab initio calculations

supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.

supercell-core

Package for investigation of mulitlayer 2D heterostructures' lattices (Work in progress!)

supercell_builder

surface_arpes

Calculator of ARPES spectra for depletion/accumulation surface layers

surfaxe

Dealing with slabs for first principles calculations of surfaces

surfkit

The program supports VASP POSCAR format as input or output. Using Surfkit you can get an output POSCAR file of crystal slab, twisted bilayer and heterostructured slab with molecular adsorption at surface models.

symfc

Generate symmetrized force constants

syminfo

Utility for symmetry information of crystal structures

symlib

Spacegroup finder. Includes symmetry-related routines for cluster expansion and other codes that rely on symmetries of lattices and crystals.

symmetryreducebz.jl

A Julia package for calculating the irreducible Brillouin zone for 2D or 3D crystal structures.

syntax-highlighting-for-dft-codes

syntran

An interpreter written in Fortran, I guess

tb2j

tb_play

A play ground for PythTb, Kwant, Pybinding and Wannier90 👾, and MORE

tbmodels

A tool for creating and manipulating tight-binding models.

tbstudio

Technical software application for creating tight-binding Hamiltonian from DFT results

tbtool

textcleaningexamples

These are some scripts I wrote in Python to post-process text file outputs from Wannier90 and VASP quantum chemistry packages.