Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.
☆174Feb 15, 2026Updated 2 weeks ago
Alternatives and similar repositories for espresso
Users that are interested in espresso are comparing it to the libraries listed below
Sorting:
- ☆232Jul 31, 2020Updated 5 years ago
- Python tools for Quantum ESPRESSO☆37Oct 12, 2025Updated 4 months ago
- Python scripts for plot band structure from Quantum Espresso (pwscf) bands.x output files☆21May 17, 2024Updated last year
- This repository contains example codes for the book: Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York…☆79Oct 25, 2024Updated last year
- ☆18Dec 5, 2025Updated 3 months ago
- The official AiiDA plugin for Quantum ESPRESSO☆74Nov 28, 2025Updated 3 months ago
- Generating geometries for electronic structure calculations from CIF files.☆48Nov 6, 2024Updated last year
- A repository hosting materials used during Wannier-related tutorials and schools☆45Jun 9, 2024Updated last year
- Tutorials for Quantum Espresso☆26Aug 18, 2022Updated 3 years ago
- Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response☆24Nov 10, 2022Updated 3 years ago
- Real-time TDDFT for Quantum-Espresso☆24Jun 22, 2023Updated 2 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆14May 24, 2023Updated 2 years ago
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆90Jan 21, 2020Updated 6 years ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆14Mar 30, 2021Updated 4 years ago
- Computing anomalous Hall conductivity in OpenMX☆12Sep 23, 2025Updated 5 months ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated last month
- ☆73Feb 22, 2026Updated last week
- Python package for Moiré EXciton calculations☆12Aug 22, 2025Updated 6 months ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆18Mar 7, 2021Updated 4 years ago
- A Wannier90 python interface for VASP and PySCF☆41Oct 21, 2025Updated 4 months ago
- Python version ofthe BandUP code☆28Oct 14, 2024Updated last year
- Automatic search for the most stable magnetic state of a given structure☆25Feb 17, 2026Updated 2 weeks ago
- Python modules for electron–phonon models☆38Feb 18, 2026Updated 2 weeks ago
- Projected Electronic Bands in Quantum Espresso☆15Oct 21, 2025Updated 4 months ago
- ☆13Nov 16, 2022Updated 3 years ago
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 years ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆22Feb 5, 2026Updated last month
- A Virtual Machine for computational materials science☆94Updated this week
- Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics☆14Nov 3, 2021Updated 4 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 2 years ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Apr 18, 2023Updated 2 years ago
- Advanced tool for Wannier interpolation and integration of k-space integrals☆114Updated this week
- Resources and files for the advanced vampire workshop☆19Feb 6, 2026Updated 3 weeks ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Oct 30, 2022Updated 3 years ago
- Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code☆79Aug 3, 2025Updated 7 months ago
- ☆27Jun 23, 2024Updated last year
- DensityTool post-processing program for VASP☆31Nov 29, 2023Updated 2 years ago
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago