ab-initio topic
doped
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-frien...
RosettaDesign
RosettaDesign using PyRosetta
elk-w90-improved
An interface for ELK-Wannier90 calculations
qha
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
VaxDesign
A script that computationally designs a vaccine
aiida-vasp
A plugin to AiiDA for running simulations with VASP
easyunfold
Band structure unfolding made easy!
block2-preview
Efficient parallel quantum chemistry DMRG in MPO formalism
fcdmft
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
libdmet_preview
A library of density matrix embedding theory (DMET).