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aiida-tutorials

AiiDA tutorials web site

Understanding advanced molecular simulation

The following tutorial are part of the course Understanding advanced molecular simulation held at EPF Lausanne during the spring semester 2018.

AiiDA tutorial

This is a brief AiiDA tutorial, making use of the AiiDA plugins for the zeo++ and RASPA2 codes.

The tutorial is meant to be run inside the Quantum Mobile virtual machine.

Preparation

Using the verdi command line

Submit, monitor and debug calculations

The AiiDA python interface

Queries in AiiDA: The QueryBuilder

Screening nanoporous materials

Task: Screen a set of metal-organic frameworks (MOFs) for their performance in storing methane at room temperature by computing their deliverable capacities, i.e. the difference between the amount of methane stored in a fully loaded tank (at 65 bar) and an empty tank (at 5.8 bar) per volume.

Report: Write a short report (1 page) outlining your approach and identifying the five MOFs with the highest deliverable capacities. Include an export of your AiiDA database1.

Note: This exercise requires a basic knowledge of python. If you are not familiar with python, partner with someone who is.

Import the structures

Perform geometric analysis

Compute methane loading

Screening

Ranking

Exporting your database

  1. Upload to a file hosting service like SWITCHdrive or Dropbox and include a download link in the report.