aiidateam / aiida-workgraphLinks
Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.
☆14Updated last week
Alternatives and similar repositories for aiida-workgraph
Users that are interested in aiida-workgraph are comparing it to the libraries listed below
Sorting:
- AiiDA plugin that makes running shell commands easy.☆15Updated 2 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated last month
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆54Updated 8 months ago
- A plugin to AiiDA for running simulations with VASP☆55Updated this week
- LAMMPS plugin for AiiDA☆25Updated last week
- Defect analysis modules for pymatgen☆53Updated this week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Band structure unfolding made easy!☆53Updated 3 weeks ago
- ☆67Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago
- Python interface for VASP☆85Updated this week
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated last week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆35Updated 5 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 5 months ago
- Python tools to handle CP2K output files☆39Updated this week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago
- Python Cp2k interface☆96Updated 3 years ago
- Implements core functions for AiiDAlab.☆16Updated last month
- machine learning interatomic potentials aiida plugin☆11Updated this week
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- Phonon for AiiDA☆20Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆72Updated last week
- A module for ASE for elastic constants calculation.☆46Updated 6 months ago
- ☆57Updated 3 months ago
- Statistical Mechanics on Lattices☆82Updated this week
- A python library for calculating materials properties from the PES☆106Updated this week
- Python package to analyse the structural dynamics of perovskites☆44Updated 7 months ago