aiidateam / aiida-cp2kLinks
The CP2K plugin for the AiiDA workflow and provenance engine.
☆25Updated 2 months ago
Alternatives and similar repositories for aiida-cp2k
Users that are interested in aiida-cp2k are comparing it to the libraries listed below
Sorting:
- ☆69Updated 2 years ago
- A plugin to AiiDA for running simulations with VASP☆56Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 4 months ago
- A for finding optimized SQS structures tool written in C++☆50Updated last week
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- Band structure unfolding made easy!☆56Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 7 months ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- ☆57Updated 3 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- ☆36Updated 5 years ago
- A Python suite for manipulating VASP input and output☆48Updated 2 months ago
- Site-Occupation Disorder☆44Updated 6 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆90Updated 2 weeks ago
- A module for ASE for elastic constants calculation.☆46Updated 8 months ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆54Updated 10 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- Defect analysis modules for pymatgen☆56Updated this week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 4 months ago
- ☆27Updated 9 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆19Updated 5 years ago
- Blender extensions for illustrations of phonons☆66Updated 6 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 4 months ago
- Python interface for VASP☆86Updated last week
- Derivative structure enumeration library☆78Updated 10 months ago