MDMC.MD.ase package
Submodules
MDMC.MD.ase.convert module
Converts ASE Atoms objects into MDMC Molecules.
- MDMC.MD.ase.convert.ASE_to_MDMC(atoms: Atoms) List[Atom] [source]
Convert an ASE Atoms object to a list of Atoms.
- MDMC.MD.ase.convert.MDMC_to_ASE(structure: Structure | Universe | List[Atom], cell: ndarray | None = None) Atoms [source]
Convert an MDMC Structure into an ase.Atoms object. Note that ASE infers bonds from the atoms’ covalent radius.
Parameters:
- structure: Structure, Universe or List[Atom]
the MDMC object to convert.
- cell: np.array, optional, default None
provides cell dimensions for the ASE Atoms object. If None, the default cell size (0,0,0) is used.
Returns:
- ase.Atoms
an ASE Atoms object corresponding to the same structure.
Module contents
Contains the interface to the Atomic Simulation Environment (ASE). MDMC supports conversions between MDMC structures and the equivalent ASE objects.