elcorto / pwtools
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
☆64Updated 3 months ago
Related projects ⓘ
Alternatives and complementary repositories for pwtools
- A command line tool written in Python/C++ for finding optimized SQS structures☆41Updated this week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 9 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆65Updated this week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆71Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆28Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆22Updated this week
- Band structure unfolding made easy!☆43Updated this week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆22Updated last year
- A module for ASE for elastic constants calculation.☆35Updated 3 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆23Updated 2 months ago
- Course materials for NANO 106 - Crystallography of Materials☆33Updated 2 years ago
- quick analysis of vasp calculation☆35Updated 5 months ago
- Blender extensions for illustrations of phonons☆60Updated 5 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆31Updated 3 years ago
- LAMMPS interface for phonon calculations using phonopy☆84Updated 2 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆55Updated last year
- An algorithm to match crystal structures atom-to-atom☆51Updated last year
- Fermi surface generation, analysis and visualisation.☆88Updated 2 weeks ago
- A grain boundary generation code☆56Updated last year
- Site-Occupation Disorder☆37Updated last year
- potfit force-matching code☆34Updated 9 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆16Updated 4 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- ☆62Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆114Updated 2 weeks ago
- Band unfolding for phonons☆50Updated 3 weeks ago