abics.applications.latgas_abinitio_interface.vasp module¶

To deal with VASP

class abics.applications.latgas_abinitio_interface.vasp.VASPSolver(path_to_solver)[source]¶

Bases: abics.applications.latgas_abinitio_interface.base_solver.SolverBase

VASP solver

path_to_solver¶

Path to the solver

Type: str

input¶

Input manager

Type: VASPSolver.Input

output¶

Output manager

Type: VASPSolver.Output

Initialize the solver.

Parameters: path_to_solver (str) – Path to the solver.

class Input[source]¶

Bases: object

Input manager for VASP

base_info¶

Common parameters

Type: dict

pos_info¶

Atom positions

Type: pymatgen.Structure

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

Generate command line argument 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]¶

Parameters: base_input_dir (str) – Path to the directory including base input files.
Returns: base_vasp_input – vasp input object
Return type: VaspInput (defined in pymatgen)

update_info_by_structure(structure)[source]¶

Update information by structure file

Parameters: structure (pymatgen.Structure) – Atomic structure

update_info_from_files(workdir, rerun)[source]¶

Update information from output files.

Parameters

workdir (str) – Path to working directory.
rerun (int) – Mode for rerunning (0: not rerun, 1: rerun (base file is replaced by new one))

write_input(output_dir)[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: 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]