siesta-project / tutorialsLinks
Tutorial material for hands-on sessions (work in progress)
☆26Updated 4 years ago
Alternatives and similar repositories for tutorials
Users that are interested in tutorials are comparing it to the libraries listed below
Sorting:
- ☆20Updated 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…☆15Updated 6 years ago
- Automated DFT Input File Generator using wxDragon☆14Updated last year
- ☆17Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated last week
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated 3 months ago
- Multipurpose ab initio MD program.☆9Updated 2 months ago
- Modeling and Crystallographic Utilities☆50Updated 2 years ago
- Phonon for AiiDA☆20Updated this week
- Tracking citations of atomistic simulation engines☆23Updated last week
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Updated 5 years ago
- Pythonic electronic structure theory.☆18Updated last month
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆16Updated last week
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- Python-based plane wave density functional theory code for educational purposes☆30Updated 4 months ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- A real-space DFT code☆16Updated 4 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Gauge-including magnetically induced currents.☆28Updated last year
- 2017-09-26 Linux source.☆14Updated 3 years ago
- ☆21Updated this week
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆39Updated 11 months ago
- Automatic MR based on PySCF☆14Updated last month
- Tutorials for the sisl-TBtrans-TranSiesta suite☆43Updated 8 months ago