aiidateam / aiida-cp2kLinks
The CP2K plugin for the AiiDA workflow and provenance engine.
☆25Updated last month
Alternatives and similar repositories for aiida-cp2k
Users that are interested in aiida-cp2k are comparing it to the libraries listed below
Sorting:
- ☆71Updated 2 years ago
- A plugin to AiiDA for running simulations with VASP☆57Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆93Updated last week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 6 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 2 months ago
- Site-Occupation Disorder☆46Updated 7 months ago
- Derivative structure enumeration library☆80Updated last year
- A module for ASE for elastic constants calculation.☆47Updated 9 months ago
- A for finding optimized SQS structures tool written in C++☆58Updated 2 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- A Python suite for manipulating VASP input and output☆48Updated last week
- Band structure unfolding made easy!☆58Updated last month
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- ☆70Updated 7 months ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last week
- ☆36Updated 6 years ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆67Updated last month
- Phonon anharmonicity analysis from molecular dynamics☆133Updated last month
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆55Updated last week
- ☆60Updated 3 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 6 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- Python interface for VASP☆87Updated this week
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year