perturbo-code / perturbopy
Suite of Python scripts for Perturbo testing and postprocessing
☆10Updated last week
Alternatives and similar repositories for perturbopy:
Users that are interested in perturbopy are comparing it to the libraries listed below
- Band structure unfolding made easy!☆46Updated last week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆26Updated 2 months ago
- Tools for Phono(3)py power users.☆32Updated last year
- Interfacial Phonon code☆26Updated 2 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆39Updated 2 weeks ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 10 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- python workflow for GW-BSE calculation☆26Updated last year
- ☆18Updated 3 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆14Updated last year
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆32Updated last month
- quick analysis of vasp calculation☆35Updated 9 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆27Updated 4 months ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆12Updated 3 years ago
- TDEP Tutorials☆25Updated 3 months ago
- Julia codes to play with Phonons☆24Updated 6 years ago
- DensityTool post-processing program for VASP☆28Updated last year
- Unfolding the band structure of a supercell obtained with VASP☆24Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 weeks ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆18Updated 2 years ago
- Python version ofthe BandUP code☆21Updated 5 months ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- Geometric analysis of crystal structures☆15Updated 2 years ago