Examples#

This page includes examples of real-life applications of aiida-shell. This should hopefully give a good idea of how its functionality can be used and how it can be applied to other codes and use-cases.

aiida-shell LAMMPS

Run a LAMMPS calculation simulating the NVE ensemble of a simple Lennard-Jones fluid.

Concepts covered:

  • Run a command with aiida-shell

  • Define command line arguments

  • Pass a file as input

  • Inspect results and output

15 min

Beginner

aiida-shell GROMACS

Use GROMACS to minimize the energy of a lysozyme protein dissolved in water.

Concepts covered:

  • Preparing and modifying inputs and outputs in Python

  • Specifying output files

  • Redirecting output streams such as stderr

  • Using outputs of a command as inputs for another

  • Deal with commands that prompt

30 min

Intermediate

aiida-shell Quantum ESPRESSO

Use Quantum ESPRESSO to compute the electronic band structure of the gallium arsenide semiconductor.

Concepts covered:

  • Passing folders of files as input

  • Retrieving folders as output

  • Controlling file and folder names of inputs

  • Running commands with MPI

  • Running command on remote computers

45 min

Advanced