An API btw Quantum ESPRESSO and Python
☆20Jan 28, 2022Updated 4 years ago
Alternatives and similar repositories for qeAPI
Users that are interested in qeAPI are comparing it to the libraries listed below
Sorting:
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).☆17Jul 15, 2023Updated 2 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
- Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response☆24Nov 10, 2022Updated 3 years ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆14Mar 30, 2021Updated 4 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Nov 17, 2023Updated 2 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 2 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 11 months ago
- Backend for the Catalysis-hub database build with Flask, GraphQL and SQLAlchemy☆13Nov 24, 2025Updated 3 months ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆19Aug 2, 2023Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Mar 21, 2020Updated 6 years ago
- AiiDAlab App for Quantum ESPRESSO☆27Mar 3, 2026Updated 2 weeks ago
- High-throughput workflows to calculate surface energies of solids.☆11Jun 24, 2024Updated last year
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆23Feb 5, 2026Updated last month
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 5 years ago
- Scripts to calculate elastic properties from a set of strained structures☆20Jul 3, 2024Updated last year
- Tutorials for Quantum Espresso☆26Aug 18, 2022Updated 3 years ago
- Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.☆14Mar 9, 2026Updated last week
- This package contains a few programs to study band topology based on the Wannier tight-binding model.☆11May 30, 2021Updated 4 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆28Jan 4, 2026Updated 2 months ago
- band unfolding using quantum espresso☆12Jul 7, 2023Updated 2 years ago
- Tight-binding parameter fitting package (TBFIT) for Slater-Koster method☆33Sep 11, 2022Updated 3 years ago
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated last year
- Matplotlib wrapper for WIEN2k post-processing☆12Jan 23, 2024Updated 2 years ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- Benchmark calculations with Quantum Espresso☆15Sep 25, 2024Updated last year
- Tools required to calculate the SLME of materials☆13Aug 28, 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
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- VASP WAVECAR parser (Plotting pseudo wavefunction and get wavecar brief info)☆16Aug 19, 2022Updated 3 years ago
- General purpose tools for high-throughput catalysis☆103May 20, 2025Updated 10 months ago
- A Julia package for fitting the equation of state of solids, and more☆15Sep 18, 2025Updated 6 months ago
- create wavefunction file from selected spin, kpoint and band index in VASP wavecar☆14Jan 24, 2022Updated 4 years ago
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆21Jun 27, 2024Updated last year
- Modeling and Crystallographic Utilities☆53May 23, 2023Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- CASTEPconv, a tool to automate convergence calculations with CASTEP☆14Aug 9, 2021Updated 4 years ago