aiidateam / aiida-common-workflowsLinks
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
☆54Updated 8 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:
- Defect analysis modules for pymatgen☆49Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- Grand canonical optimization of grain boundary phases.☆24Updated 2 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 6 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆24Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆99Updated last week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆34Updated 4 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 4 months ago
- Band structure unfolding made easy!☆53Updated 3 weeks ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated last month
- ☆87Updated 7 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆49Updated 2 weeks ago
- The Temperature Dependent Effective Potentials (TDEP) code☆85Updated last week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- A plugin to AiiDA for running simulations with VASP☆55Updated last week
- A python library for calculating materials properties from the PES☆95Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- Derivative structure enumeration library☆75Updated 8 months ago
- ☆67Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆80Updated last week
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆20Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆46Updated 3 weeks ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆64Updated 7 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time☆9Updated 6 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- ☆43Updated 2 months ago
- AiiDA tutorials web site☆24Updated 10 months ago