Tools for implementing and consuming OPTIMADE APIs.
AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.
Reusable widgets for AiiDAlab applications.
Implements core functions of AiiDAlab.
Construct a unit cell from CIF data
The official AiiDA plugin for CP2K.
AiiDA plugin for zeo++
AiiDA plugin for DDEC code
AiiDA plugin for RASPA code
The official AiiDA plugin for Quantum ESPRESSO
Connect to an existing PostgreSQL cluster as a postgres superuser and execute SQL commands.
bokeh extension for jsmol
AiiDA demo plugin that wraps the `diff` executable for computing the difference between two files.
A plugin manager based on setuptools entry points mechanism
AiiDA: an automated interactive infrastructure and database for computational science
Automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
AiiDA workflows for the LSMO laboratory at EPFL
Export archives for migration tests for AiiDA
Creates a temporary, local PostgreSQL database cluster and server for unittesting, and cleans up after itself
Calculator for the CO2 parasitic energy from CO2 and N2 isotherms
A Jupyter extensions that turns notebooks into web applications, with modifications for AiiDA lab.
AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).
interacting Dynamic Electrons Approach
AiiDA plugin for persistence homology tools, used to analyze nanoporous materials.
AiiDA plugin for the [GUDHI](http://gudhi.gforge.inria.fr/) library for topological data analysis.
AiiDA plugin template for testing and getting started with development