CCP-NC / castepconvLinks
CASTEPconv, a tool to automate convergence calculations with CASTEP
☆14Updated 4 years ago
Alternatives and similar repositories for castepconv
Users that are interested in castepconv are comparing it to the libraries listed below
Sorting:
- Site-Occupation Disorder☆44Updated 4 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Visualize vibrational modes from VASP calculations☆43Updated 7 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 3 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Generate random alloys and compute various properties☆57Updated 9 months ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- Band structure unfolding made easy!☆55Updated 2 weeks ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆46Updated last year
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- A grain boundary generation code☆74Updated last year
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆26Updated 5 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆55Updated last year
- ☆48Updated 10 months ago
- ☆19Updated 6 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- ☆36Updated 5 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆37Updated last week
- ☆42Updated 7 years ago
- ☆57Updated 3 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Updated 2 years ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆34Updated 9 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- generator of simple atomistic models☆28Updated 6 years ago
- ☆60Updated 4 months ago