| Prerequisite | Version |
|---|---|
| Virtual Machine | Quantum Mobile 18.10.0RC1 |
| python packages | aiida-core 0.12.2, aiidalab 19.01.2 |
| codes | zeo++ 0.3, raspa 2.0.36 |
This tutorial is part of the Understanding molecular simulation school held at the University of Amsterdam from January 7-18 2019.
In this tutorial, we will screen metal-organic frameworks (MOFs) for their possible application as methane adsorbents, allowing to store natural gas at increased density and lower storage pressure. We will use the AiiDA framework in order to automate the screening workflow and to record the full provenance of the calculations for reproducibility.
The tutorial is meant to be run inside the Quantum Mobile virtual machine, using a compute resource with zeo++ and RASPA2 installed.
Note
This tutorial requires a basic knowledge of python. If you are not familiar with python, we suggest you partner with someone who is.
Getting set up <./tutorial/setup> Browsing the provenance graph <./tutorial/provenance-graph> The verdi command line <./tutorial/verdi-commands> The AiiDA python interface <./tutorial/python-interface> Querying the AiiDA database <./tutorial/queries> Selecting candidate materials <./tutorial/candidate-selection>
Setting up remote computers and codes <./screening/calculations> Compute methane loading <./screening/methane-loading> Screening <./screening/screening> Upload your results <./screening/export>
Origin of the MOF database <./theoretical/502-mofs> Geometric properties <./theoretical/geometric-properties> Multiply the unit cell <./theoretical/multiply-uc> Settings for Raspa <./theoretical/settings-raspa> Extra challenge: MOFs for CO2 capture <./theoretical/charged-adsorbates>