pylammpsmpi.mpi.lmpmpi module

pylammpsmpi.mpi.lmpmpi.command(job, funct_args)

pylammpsmpi.mpi.lmpmpi.commands_list(job, funct_args)

pylammpsmpi.mpi.lmpmpi.commands_string(job, funct_args)

pylammpsmpi.mpi.lmpmpi.create_atoms(job, funct_args)

pylammpsmpi.mpi.lmpmpi.extract_atom(job, funct_args)

pylammpsmpi.mpi.lmpmpi.extract_box(job, funct_args)

pylammpsmpi.mpi.lmpmpi.extract_compute(job, funct_args)

pylammpsmpi.mpi.lmpmpi.extract_fix(job, funct_args)

pylammpsmpi.mpi.lmpmpi.extract_global(job, funct_args)

pylammpsmpi.mpi.lmpmpi.extract_setting(job, funct_args)

pylammpsmpi.mpi.lmpmpi.extract_variable(job, funct_args)

pylammpsmpi.mpi.lmpmpi.find_compute_neighlist(job, funct_args)

pylammpsmpi.mpi.lmpmpi.find_fix_neighlist(job, funct_args)

pylammpsmpi.mpi.lmpmpi.find_pair_neighlist(job, funct_args)

pylammpsmpi.mpi.lmpmpi.gather_atoms(job, funct_args)

pylammpsmpi.mpi.lmpmpi.gather_atoms_concat(job, funct_args)

pylammpsmpi.mpi.lmpmpi.gather_atoms_subset(job, funct_args)

pylammpsmpi.mpi.lmpmpi.get_file(job, funct_args)

pylammpsmpi.mpi.lmpmpi.get_natoms(job, funct_args)

pylammpsmpi.mpi.lmpmpi.get_neighlist(job, funct_args)

pylammpsmpi.mpi.lmpmpi.get_neighlist_element_neighbors(job, funct_args)

pylammpsmpi.mpi.lmpmpi.get_neighlist_size(job, funct_args)

pylammpsmpi.mpi.lmpmpi.get_thermo(job, funct_args)

pylammpsmpi.mpi.lmpmpi.get_version(job, funct_args)

pylammpsmpi.mpi.lmpmpi.has_exceptions(job, funct_args)

pylammpsmpi.mpi.lmpmpi.has_ffmpeg_support(job, funct_args)

pylammpsmpi.mpi.lmpmpi.has_gzip_support(job, funct_args)

pylammpsmpi.mpi.lmpmpi.has_jpeg_support(job, funct_args)

pylammpsmpi.mpi.lmpmpi.has_png_support(job, funct_args)

pylammpsmpi.mpi.lmpmpi.installed_packages(job, funct_args)

pylammpsmpi.mpi.lmpmpi.reset_box(job, funct_args)

pylammpsmpi.mpi.lmpmpi.scatter_atoms(job, funct_args)

pylammpsmpi.mpi.lmpmpi.scatter_atoms_subset(job, funct_args)

pylammpsmpi.mpi.lmpmpi.select_cmd(argument)

Select a lammps command

Parameters:

argument (str) – [close, extract_compute, get_thermo, scatter_atoms, command, gather_atoms]

Returns:

the selected function

Return type:

function

pylammpsmpi.mpi.lmpmpi.set_fix_external_callback(job, funct_args)

Follows the signature of LAMMPS’s set_fix_external_callback(fix_id, callback, caller=None). This layer has access to the actual LAMMPS instance. If present, the placeholder for the LAMMPS instance is replaced with the actual instance before calling the callback.

pylammpsmpi.mpi.lmpmpi.set_variable(job, funct_args)