vasp-dev / py4vasp
Python interface for VASP
☆78Updated last week
Related projects ⓘ
Alternatives and complementary repositories for py4vasp
- Phonon anharmonicity analysis from molecular dynamics☆114Updated 2 weeks ago
- A grain boundary generation code☆56Updated last year
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆71Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆65Updated this week
- Band unfolding for phonons☆50Updated 3 weeks ago
- Fermi surface generation, analysis and visualisation.☆88Updated 2 weeks ago
- LAMMPS interface for phonon calculations using phonopy☆84Updated 2 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆58Updated 8 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆79Updated this week
- A plugin to AiiDA for running simulations with VASP☆48Updated this week
- Python tools to handle CP2K output files☆35Updated this week
- Blender extensions for illustrations of phonons☆60Updated 5 years ago
- A Python library and command line interface for automated free energy calculations☆71Updated 3 weeks ago
- Python package to analyse electron density & electrostatic potential grids☆85Updated 10 months ago
- Defect structure-searching employing chemically-guided bond distortions☆82Updated 2 weeks ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆96Updated 3 months ago
- Dealing with slabs for first principles calculations of surfaces☆55Updated last year
- Band structure unfolding made easy!☆43Updated 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
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆49Updated 2 weeks ago
- quick analysis of vasp calculation☆35Updated 5 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆140Updated this week
- ab-initio nonadiabatic molecular dynamics program☆98Updated 6 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆64Updated 3 months ago
- ☆46Updated 2 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆48Updated 7 months ago
- Derivative structure enumeration library☆61Updated this week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆55Updated 2 weeks ago
- Massively parallel vibrational mode calculator.☆22Updated 3 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆28Updated last year