Scripts for Quantum Espresso Automation
-
Updated
Jan 10, 2022 - Jupyter Notebook
#
quantum-espresso-scripts
Here are 6 public repositories matching this topic...
Using Quantum Espresso and ase to compute the binding energy of adsorbates on metals
-
Updated
Jul 4, 2025 - Python
This project provides a Python-based automated workflow for calculating the band structure and projected density of states (PDOS) of materials using Quantum ESPRESSO and ASE. Simply provide a CIF file, and the workflow will handle everything from structure optimization to post-processing and visualization.
-
Updated
Jan 20, 2025 - Python
A configurable terminal tool for preparing reproducible DFT calculation workflows from your own templates, defaults, and cluster settings.
workflow dft hpc vasp density-functional-theory command-line-tool hpc-clusters quantum-espresso workflow-automation quantum-espresso-scripts quantum-espresso-tutorial dft-calculations
-
Updated
Sep 16, 2026 - Python
A Pre-/Post-processing tool for use with Quantum ESPRESSO
-
Updated
Jul 25, 2026 - Python
Scripts and inputs for calculating the band structure and pDOS in Quantum Espresso, and plotting the results together.
-
Updated
Mar 30, 2025 - Gnuplot
Add this topic to your repo
To associate your repository with the quantum-espresso-scripts topic, visit your repo's landing page and select "manage topics."