JuDFTteam / aiida-kkr
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
☆14Updated last month
Alternatives and similar repositories for aiida-kkr:
Users that are interested in aiida-kkr are comparing it to the libraries listed below
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆14Updated this week
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆27Updated 4 months ago
- Band structure unfolding made easy!☆45Updated this week
- quick analysis of vasp calculation☆35Updated 9 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 10 months ago
- Phonon for AiiDA☆19Updated last week
- ☆20Updated last year
- Band unfolding for phonons☆54Updated 4 months ago
- DFT post processing tools☆23Updated 7 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- Tools for Phono(3)py power users.☆32Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆16Updated 2 years ago
- ☆36Updated 5 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆38Updated 5 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆23Updated 10 months ago
- GUI4dft - first free SIESTA oriented GUI☆24Updated last month
- python workflow for GW-BSE calculation☆25Updated last year
- Converts the VASP WAVECAR to UNK files for wannier90.☆22Updated 4 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- Examples for the TB2J code☆16Updated 9 months ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆14Updated 3 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆32Updated 2 weeks ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- ☆16Updated 5 years ago
- A Wannier90 python interface for VASP and PySCF☆36Updated last year
- Implementation for computing nonradiative recombination rates in semiconductors☆43Updated 5 months ago
- Some ongoing projects in Zhu's group☆27Updated 11 months ago
- Exchange parameters of Heisenberg model calculation via Green's function approach☆34Updated last year