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
- Band structure unfolding made easy!☆49Updated 2 weeks ago
- Visualize vibrational modes from VASP calculations☆39Updated 2 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆38Updated 5 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last month
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆24Updated 11 months ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆13Updated 5 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆32Updated last week
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- Tools for Phono(3)py power users.☆32Updated 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
- quick analysis of vasp calculation☆35Updated 9 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- ☆20Updated last year
- Implementation for computing nonradiative recombination rates in semiconductors☆46Updated 5 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆19Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated 11 months ago
- GUI4dft - first free SIESTA oriented GUI☆24Updated last week
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated last month
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- Interfacial Phonon code☆26Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆56Updated last month
- Automatic search for the most stable magnetic state of a given structure☆22Updated last year
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆13Updated 4 months ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s …☆12Updated 3 years ago
- Site-Occupation Disorder☆42Updated last year
- ☆24Updated this week
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 6 months ago
- ☆36Updated 5 years ago