aiidalab / aiidalab-qe
AiiDAlab App for Quantum ESPRESSO
☆13Updated this week
Alternatives and similar repositories for aiidalab-qe:
Users that are interested in aiidalab-qe are comparing it to the libraries listed below
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆17Updated 2 weeks ago
- Implements core functions for AiiDAlab.☆15Updated last month
- A set of useful tools for Quantum ESPRESSO☆31Updated 3 months ago
- Phonon for AiiDA☆18Updated last month
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆53Updated 3 months ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆32Updated 3 years ago
- Band structure unfolding made easy!☆45Updated this week
- AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…☆14Updated 3 weeks ago
- Defect analysis modules for pymatgen☆47Updated last week
- A computational framework to automate point defect calculations☆35Updated 6 years ago
- Code for the Selected Columns of the Density Matrix suite of algorithms☆13Updated 6 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆37Updated 6 months ago
- AiiDA tutorials web site☆24Updated 5 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆27Updated this week
- Gaussian and Lorentzian smearing of simulated spectra☆38Updated 4 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆23Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆17Updated 2 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆23Updated last month
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 9 months ago
- AiiDA plugin that makes running shell commands easy.☆14Updated last month
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- An AiiDA plugin for dynamically defining workflows using Python functions☆17Updated 2 years ago
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆14Updated last week
- Suite of Python scripts for Perturbo testing and postprocessing☆10Updated this week
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 5 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆42Updated 4 months ago
- A Wannier90 python interface for VASP and PySCF☆36Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago