ashtonmv / pyrhoLinks
A real-space DFT code
☆16Updated 4 years ago
Alternatives and similar repositories for pyrho
Users that are interested in pyrho are comparing it to the libraries listed below
Sorting:
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆21Updated 6 months ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Phonons for AiiDA☆20Updated last month
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- AiiDA plugin for the Wannier90 code☆11Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated last week
- AiiDA tutorials web site☆24Updated 3 weeks ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- AiiDAlab App for Quantum ESPRESSO☆21Updated 2 weeks ago
- Visualizations☆14Updated 3 years ago
- ☆21Updated last year
- A widget to visualize and edit atomic structures in Jupyter Notebook☆39Updated 8 months ago
- A module for ASE for elastic constants calculation.☆47Updated 9 months ago
- Python tools for Quantum ESPRESSO☆35Updated 2 weeks ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆20Updated 3 weeks ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 3 years ago
- A general parser for VASP☆15Updated last week
- BerkeleyGW python☆31Updated 3 years ago
- AiiDA plugin for Gaussian quantum chemistry software☆12Updated 3 weeks ago
- Geometric analysis of crystal structures☆15Updated 3 years ago
- Modeling and Crystallographic Utilities☆51Updated 2 years ago
- Band structure unfolding made easy!☆57Updated 2 weeks ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 10 months ago
- A for finding optimized SQS structures tool written in C++☆56Updated this week
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 5 months ago