siesta-project / tutorialsLinks
Tutorial material for hands-on sessions (work in progress)
☆28Updated 4 years ago
Alternatives and similar repositories for tutorials
Users that are interested in tutorials are comparing it to the libraries listed below
Sorting:
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆19Updated 2 months ago
- ☆20Updated 2 years ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 3 years ago
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆17Updated last week
- quick analysis of vasp calculation☆38Updated last year
- ☆29Updated last year
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆21Updated 2 months ago
- Modeling and Crystallographic Utilities☆52Updated 2 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆34Updated 4 years ago
- ☆21Updated last year
- Band unfolding for phonons☆58Updated last year
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17Updated 6 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 4 years ago
- AiiDA plugin for the Wannier90 code☆12Updated last year
- TDEP Tutorials☆34Updated 8 months ago
- Automated DFT Input File Generator using wxDragon☆15Updated 2 years ago
- A real-space DFT code☆16Updated 5 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- VASP subtool to draw Fermi-Surface; creates input file for Xcrysden☆37Updated 4 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- Tutorial files for alamode☆13Updated last year
- The official AiiDA plugin for Phonopy☆20Updated last month
- This is a GPU optimized version of ShengBTE.☆19Updated last year
- A module for ASE for elastic constants calculation.☆47Updated last month
- GUI4dft - first free SIESTA oriented GUI☆28Updated last week
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Updated 5 years ago
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆19Updated this week
- A fortran package and library for continuum embedding calculations in materials and molecules☆20Updated 3 weeks ago