msg-byu / autoGRLinks
Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density
☆40Updated last year
Alternatives and similar repositories for autoGR
Users that are interested in autoGR are comparing it to the libraries listed below
Sorting:
- Utility for applying the distortion symmetry method.☆28Updated last year
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Compressive sensing lattice dynamics☆31Updated 9 months ago
- Geometric analysis of crystal structures☆15Updated 3 years ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 4 years ago
- Python tools for Quantum ESPRESSO☆36Updated last month
- quick analysis of vasp calculation☆38Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- DensityTool post-processing program for VASP☆31Updated 2 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆38Updated last week
- A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).☆22Updated 2 weeks ago
- TDEP Tutorials☆34Updated 6 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- Modeling and Crystallographic Utilities☆51Updated 2 years ago
- ☆21Updated 11 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 5 months ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆67Updated last month
- ☆22Updated 2 years ago
- DFT simulation of He atom☆13Updated 4 years ago
- Phonons for AiiDA☆20Updated this week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆33Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆19Updated 5 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago