Getting started with run3ΒΆ
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 2: Spectral calculations with CASTEP and run3
- 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