aiidateam / aiida-common-workflowsLinks
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
☆54Updated 9 months ago
Alternatives and similar repositories for aiida-common-workflows
Users that are interested in aiida-common-workflows are comparing it to the libraries listed below
Sorting:
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆36Updated 5 months ago
- Defect analysis modules for pymatgen☆54Updated last week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago
- A plugin to AiiDA for running simulations with VASP☆55Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆87Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- A Python library and command line interface for automated free energy calculations☆82Updated 3 weeks ago
- ☆67Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated 3 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- Grand canonical optimization of grain boundary phases.☆26Updated 3 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated this week
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated last month
- Statistical Mechanics on Lattices☆82Updated this week
- Band structure unfolding made easy!☆53Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Derivative structure enumeration library☆77Updated 9 months ago
- LAMMPS plugin for AiiDA☆25Updated last week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆66Updated 3 weeks ago
- Python interface for VASP☆85Updated this week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆20Updated last month
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated 3 weeks ago
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- ☆90Updated 9 months ago
- A module for ASE for elastic constants calculation.☆46Updated 6 months ago
- Python package to analyse the structural dynamics of perovskites☆44Updated last week