nanover.lammps.mock module
Module providing a mock LAMMPS object so that the NanoVer LAMMPS flow can be tested without LAMMPS installed.
- class nanover.lammps.mock.MockLammps(n_atoms_in_dummy: int | None = None)
Bases:
object
A fake LAMMPS object intended just for unit testing the LAMMPS code without having to have LAMMPS installed on a server
- extract_atom(types: str, _number_type)
Generate mock element list for testing :param types: string that indicates the info that should be passed :param _number_type: unused parameter to indicate integer float. etc :return: dummy_element_list
- extract_global(types: str, _number_type)
Generate mock element list for testing
replicates lammp_class.extract_global(“ntypes”, 0) :param types: LAMMPS global variable that is needed :param _number_type: unused :return: Element list.
- gather_atoms(array_type: str, _dummy_variable, _array_shape)
Generates fake ctypes to mimic lammps internal pointers
- Parameters:
array_type – determines the type of data that should be replicated
_dummy_variable – Unused here, only relevant to lammps
_array_shape – Unused here, only relevant to lammps
- Returns:
matrix data_array that contains all the mock data
- get_natoms()
Generate mock element list for testing
- scatter_atoms(_array_type, _dummy_variable, _array_shape, _MockLammps__data_array)
Mimics lammp_class.scatter_atoms, in the mock case it does nothing Note: This can’t be static as it is designed to replicate the internal LAMMPS class