abics.applications.latgas_abinitio_interface.base_solver module¶

class abics.applications.latgas_abinitio_interface.base_solver.SolverBase(path_to_solver)[source]¶

Bases: object

Base class defining the common interface of solvers.

path_to_solver¶

Path to solver program.

Type: str

input¶

Input manager.

Type: SolverBase.Input

output¶

Output manager.

Type: SolverBase.Output

Initialize the solver.

Parameters

solver_name (str) – Solver name.
path_to_solver (str) – Path to the solver.

class Input[source]¶

Bases: object

Input manager.

base_info¶

Common parameter.

Type: Any

pos_info¶

Information of position.

Type: Any

cl_args(nprocs, nthreads, workdir)[source]¶

Generate command line arguments of the solver program.

Parameters

nprocs (int) – The number of processes.
nthreads (int) – The number of threads.
workdir (str) – Path to the working directory.

Returns

args – Arguments of command

Return type

list[str]

from_directory(base_input_dir)[source]¶

Set information, base_input and pos_info, from files in the base_input_dir

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

update_info_by_structure(structure)[source]¶

Update information by structure.

Parameters: structure (pymatgen.Structure) – Atomic structure.

update_info_from_files(workdir, rerun)[source]¶

Update information by result files.

Parameters

workdir (str) – Path to working directory.
rerun (int) –

write_input(workdir)[source]¶

Generate input files of the solver program.

Parameters: workdir (str) – Path to working directory.

class Output[source]¶

Bases: object

Output manager.

get_results(workdir)[source]¶

Get energy and structure obtained by the solver program.

Parameters: workdir (str) – Path to the working directory.
Returns: phys – Total energy and atomic structure. The energy is measured in the units of eV and coodinates is measured in the units of Angstrom.
Return type: named_tuple(“energy”, “structure”)

__init__(path_to_solver)[source]¶

Initialize the solver.

Parameters

solver_name (str) – Solver name.
path_to_solver (str) – Path to the solver.

name()[source]¶

Returns: name – Name of solver.
Return type: str

solver_run_schemes()[source]¶

Returns: schemes – Implemented runner schemes.
Return type: tuple[str]