abics.applications.latgas_abinitio_interface.aenet module

class abics.applications.latgas_abinitio_interface.aenet.aenetSolver(path_to_solver)

Bases: abics.applications.latgas_abinitio_interface.base_solver.SolverBase

This class defines the aenet solver.

Initialize the solver.

Parameters

path_to_solver (str) – Path to the solver.

class Input

Bases: object

cl_args(nprocs, nthreads, output_dir)

Generate command line arguments of the solver program.

Parameters

• nprocs (int) – The number of processes.

• nthreads (int) – The number of threads.

• output_dir (str) – Path to the working directory.

Returns

args – Arguments of command

Return type

list[str]

from_directory(base_input_dir)

Initialize information from files in base_input_dir.

Parameters

base_input_dir (str) – Path to the directory including base input files.

update_info_by_structure(structure)

Update information by atomic structure.

Parameters

structure (pymatgen.Structure) – Atomic structure

update_info_from_files(output_dir, rerun)

Do nothing.

write_input(output_dir)

Generate input files of the solver program.

Parameters

output_dir (str) – Path to working directory.

class Output

Bases: object

get_results(output_dir)

Get energy and structure obtained by the solver program.

Parameters

output_dir (str) – Path to the working directory.

Returns

phys – Total energy and atomic structure. The energy is measured in the units of eV and coordinates is measured in the units of Angstrom.

Return type

named_tuple(“energy”, “structure”)

__init__(path_to_solver)

Initialize the solver.

Parameters

path_to_solver (str) – Path to the solver.

name()

Returns

name – Name of solver.

Return type

str

solver_run_schemes()

Returns

schemes – Implemented runner schemes.

Return type

tuple[str]