Simulation Runners

MOFA employs “runners” which invoke different scientific software through interfaces appropriate for workflow engines.

Use any runner by first creating a runner object with any settings specific a certain supercomputer, then call the methods of that object:

runner = ExampleRunner(example_cmd='/path/to/example')
output = runner.do_science(mof_strc, iterations)

The functions available are determined by the type of runner.

DFT Runners

Density Functional Theory (DFT) runners compute the energy of a MOF along with the forces and partial charges of each atom from quantum mechanics. MOFA currently supports DFT implemented using CP2K and PWDFT

Each runner is based on the mofa.simulation.dft.base.BaseDFTRunner class, which has two functions: one to evaluate a structure as-provided, and a second to relax the structure before evaluating.

The output of the functions are an ASE Atoms object holding the energies and forces, and a path to the output directory. The output directory contains at least a file named valence.cube holding the charge density of the system, which are used to compute partial charges with compute_partial_charges.