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