Python tools for Quantum ESPRESSO
☆37Oct 12, 2025Updated 4 months ago
Alternatives and similar repositories for qe-tools
Users that are interested in qe-tools are comparing it to the libraries listed below
Sorting:
- ☆17May 29, 2024Updated last year
- ☆20Aug 10, 2023Updated 2 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆22Feb 5, 2026Updated 3 weeks ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated last month
- 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
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 3 years ago
- Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.☆174Feb 15, 2026Updated 2 weeks ago
- Pythonic electronic structure theory.☆23Feb 24, 2026Updated last week
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated last year
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- Draft for my book about implementing density functional theory☆20Apr 2, 2025Updated 11 months ago
- Tutorial material for hands-on sessions (work in progress)☆28Jun 12, 2021Updated 4 years ago
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆18Feb 23, 2026Updated last week
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 2 years ago
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆19Oct 29, 2025Updated 4 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 3 months ago
- Band alignment plotting tool☆26Mar 28, 2025Updated 11 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- Code for the Selected Columns of the Density Matrix suite of algorithms☆14Dec 7, 2018Updated 7 years ago
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Feb 11, 2026Updated 2 weeks ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- quick analysis of vasp calculation☆38Jun 7, 2024Updated last year
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆60Updated this week
- 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
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 7 years ago
- The official AiiDA plugin for Quantum ESPRESSO☆74Nov 28, 2025Updated 3 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Jan 26, 2026Updated last month
- WEST code☆31Aug 1, 2025Updated 7 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Feb 24, 2026Updated last week
- The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials☆26Feb 11, 2026Updated 2 weeks ago
- ☆12Feb 28, 2020Updated 6 years ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago