solid_dmft
solid_dmft: gray-boxing DFT+DMFT materials simulations with TRIQS - Published in JOSS (2022)
lattice_mc
lattice_mc: A Python Lattice-Gas Monte Carlo Module - Published in JOSS (2017)
polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories
polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories - Published in JOSS (2021)
tightbinder
tightbinder: A Python package for semi-empirical tight-binding models of crystalline and disordered solids - Published in JOSS (2024)
SHGYield
SHGYield - Published in JOSS (2017)
sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
pyscal
pyscal: A python module for structural analysis of atomic environments - Published in JOSS (2019)
https://github.com/abinit/abipy
Open-source library for analyzing the results produced by ABINIT
lattpy
Simple and efficient Python package for modeling d-dimensional Bravais lattices in solid state physics.
hextof-processor
Code for preprocessing data from the HEXTOF instrument at FLASH, DESY in Hamburg (DE)
preprint-repro-jpcc2020
Reproducible manuscript containing all data and code behind J. Phys. Chem. C 2020, 124, 11 6395–6404
https://github.com/mineralscloud/pyqha.jl
A Julia-Python interface of https://github.com/MineralsCloud/qha
https://github.com/mineralscloud/quantumespressoexpress.jl
A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO
grogupy
Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.
sstc
(S)olid (s)tate (T)ask (C)onstructor: A high-perfomance computing oriented library to create integration and sampling tasks in the BZ of a crystal for k-dependent functions.
https://github.com/singularitti/vaspseudopotentials.jl
Vienna Ab initio Simulation Package (VASP) pseudopotentials format
sitator
Unsupervised landmark analysis for jump detection in molecular dynamics simulations.