Tool to help you analyze and visualize the results from Quantum Espresso (Band structure BS, DOS, pDOS)
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Updated
Jul 3, 2024 - Jupyter Notebook
Tool to help you analyze and visualize the results from Quantum Espresso (Band structure BS, DOS, pDOS)
High-Performance configuration patterns and recipes.
Python modules for electron–phonon models
Interfaces for atomistic simulation codes and workflows
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
AiiDA plugin for Bader charge analysis
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
Quantum espresso dependancy files for parallel computation.
A set of four quantum espresso simulation configurations to solve for various material/chemical properties.
All in one place to find various pseudopotentials.
The command-line interface of Express.jl
Parses the input/output files of Quantum ESPRESSO to extract data
A Julia wrapper of Quantum ESPRESSO commands with configurations
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO
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