Python modules for electron–phonon models
-
Updated
May 29, 2024 - Python
Python modules for electron–phonon models
AiiDA plugin for Bader charge analysis
A set of four quantum espresso simulation configurations to solve for various material/chemical properties.
Very easy Quantum Espresso tool to automate workfows.
Python Interface for Quantum Espresso and EPW codes.
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
Calculates kp matrix elements using the DFT / Quantum Espresso eigenstates.
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
A toolbox for quickly build inputs and analyze results of DFT codes
Automate Quantum Espresso routines
Automatic Generation of Quantum ESPRESSO Input Files
Open source graphical interface to various DFT/Quantum chemistry codes
Materials informatics framework for ab initio data repositories
cae azure cyclecloud QE MD
Add a description, image, and links to the quantum-espresso topic page so that developers can more easily learn about it.
To associate your repository with the quantum-espresso topic, visit your repo's landing page and select "manage topics."