levilentz / scriptsLinks
General post-processing scripts used for my research
☆18Updated 7 years ago
Alternatives and similar repositories for scripts
Users that are interested in scripts are comparing it to the libraries listed below
Sorting:
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- ☆19Updated 7 years ago
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated 2 weeks ago
- ☆21Updated 6 years ago
- Tracking citations of atomistic simulation engines☆26Updated this week
- ☆20Updated 2 years ago
- Python tools for Quantum ESPRESSO☆36Updated 2 months ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Tutorials showcasing various capabilities of Libra☆24Updated last week
- Lecture materials for: Ab initio methods in solid state physics.☆25Updated last year
- A collection of command line utilities for manipulating VASP input / outpu☆25Updated 3 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Simple Hartree-Fock codes in Python, C++, fortran☆15Updated 7 years ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆14Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 10 months ago
- ☆17Updated 4 years ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆20Updated 3 weeks ago
- Tutorials for Quantum Espresso☆25Updated 3 years ago
- Quick tools for materials chemistry☆19Updated last year
- ☆30Updated 7 years ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- ☆19Updated 4 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆52Updated this week
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago