CCP-NC / castepconv
CASTEPconv, a tool to automate convergence calculations with CASTEP
☆12Updated 3 years ago
Alternatives and similar repositories for castepconv:
Users that are interested in castepconv are comparing it to the libraries listed below
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 11 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- Automatic search for the most stable magnetic state of a given structure☆22Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆33Updated 2 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 6 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- Band structure unfolding made easy!☆50Updated this week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- Materials Interface: methods in computational materials science☆25Updated 8 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆23Updated 4 years ago
- ☆36Updated 5 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 6 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆32Updated this week
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆25Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last year
- ☆67Updated last year
- ☆41Updated 6 years ago
- LAMMPS plugin for AiiDA☆24Updated last week
- ☆38Updated 6 months ago
- ☆25Updated 4 months ago
- Site-Occupation Disorder☆42Updated 3 weeks ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- ☆16Updated 3 years ago