Getting started with run3

run3 is the main entrypoint for performing high-throughput calculations with the matador library. Broadly, the aim of run3 is to perform the same calculation, with the same parameters, on multiple structures concurrently.

• Example 1: High-throughput geometry optimisations with CASTEP
  • Example 1.1: Using run3 locally
    • Setting up the files
    • Calling run3
    • Monitoring your calculations
    • Example 1.1.1: High-throughput geometry optimisations with CASTEP with per-structure parameters
  • Example 1.2: High-throughput geometry optimisations with CASTEP on a supercomputer
    • Example 1.2.1: SLURM on BlueBear
    • Example 1.2.2: PBS on ARCHER
• Example 2: Spectral calculations with CASTEP and run3
  • Example 2.1: Bandstructure calculation with automatic path
  • Example 2.2: A simple density of states (DOS) calculation
  • Example 2.3: Putting it all together
  • Example 2.4: Using OptaDOS for post-processing: projected DOS and bandstructures
• Example 3: Phonon calculations with CASTEP and run3
• Example 4: Bulk moduli with CASTEP and run3
• Example 5: Geometry optimisations with Quantum Espresso and run3