Simulation (mofa.simulation)#

Interfaces for functions which run physics simulation codes

DFT (m.simulation.dft)#

Interfaces for performing DFT calculations

mofa.simulation.dft.compute_partial_charges(cp2k_path: Path, threads: int | None = 2)#

Compute partial charges with DDEC

Parameters:

  • cp2k_path – Path to a CP2K computation which wrote a CUBE file

  • threads – Number of threads to use for chargemol

mofa.simulation.dft.load_atoms_with_charges(cp2k_path) → Atoms#

Load the structure labeled with partial charges from a DDEC run

Assumes chargemol has already been run

Parameters:

cp2k_path – Path to the CP2K run

Returns:

Atoms object complete with charges