abics.applications.latgas_abinitio_interface.qe module¶

To deal with QuantumESPRESSO

class abics.applications.latgas_abinitio_interface.qe.QESolver(path_to_solver, *, parallel_level=None)[source]¶

Bases: abics.applications.latgas_abinitio_interface.base_solver.SolverBase

Solver class dealing with QuantumESPRESSO (with new XML format).

Initialize the solver.

Parameters

path_to_solver (str) – Path to the solver.
parallel_level (dict) – Parallelization levels

class Input(*, parallel_level=None)[source]¶

Bases: object

QE input files manager.

pwi¶

QE input.

Type: qe_tools.parsers.PwInputFile

datadir¶

Path to the data directory of QE.

Type: str

filetocheck¶

Name of the file to be used for check finished.

Type: str

parallel_level¶

Parallelization levels

Type: dict

check_finished(workdir)[source]¶

Check if the solver program has finished or not.

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

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]

cleanup(workdir)[source]¶

Remove file for check finished.

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

file_for_check_finished(workdir)[source]¶

from_directory(base_input_dir)[source]¶

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)[source]¶

Update information by atomic structure.

Parameters: structure (pymatgen.Structure) – Atomic structure

update_info_from_files(output_dir, rerun)[source]¶: Do nothing.

write_input(output_dir)[source]¶

Generate input files of the solver program.

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

class Output(prefix)[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 coordinates is measured in the units of Angstrom.
Return type: named_tuple(“energy”, “structure”)

__init__(path_to_solver, *, parallel_level=None)[source]¶

Initialize the solver.

Parameters

path_to_solver (str) – Path to the solver.
parallel_level (dict) – Parallelization levels

name()[source]¶

Returns: solver_name – Name of solver, “QuantumESPRESSO”.
Return type: str

solver_run_schemes()[source]¶

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