interface_connection/gpaw_interface.py

from gpaw import GPAW
import periodictable
from .latmatcher_interface import extract_from_xyz, process_file, extract_from_bespoke
from backend.soft_gpaw.experiment import bespoke_structure_to_ase


def get_atomic_number(element_name):
    # Find the element
    element = getattr(periodictable, element_name, None)

    # Check if the element exists
    if element is not None and hasattr(element, 'number'):
        return element.number
    else:
        return "Element not found"


def gpaw_calc_energy(file_gpaw_format,
                     file_gpaw,
                     convergence_forces,
                     hund,
                     xc, basis,
                     beta, method,
                     weight, backend,
                     ecut, mode_name,
                     maxiter, kpts,
                     log_file_name, mail):
    path_to_move = "/Users/voicutomut/Documents/GitHub/BespokeMaterials/DB/OnlineGPAW"
    # https://wiki.fysik.dtu.dk/gpaw/documentation/basic.html

    # TODO: ad proper kpts:
    kpts = None
    mode = {"name": mode_name,
            "ecut": ecut}
    mixer = {"beta": beta, "method": method,
             "weight": weight, "backend": backend}
    poissonsolver = {}#{'dipolelayer': 'xy',}

    log_file_name = path_to_move + "/{}".format(log_file_name)
    calc = GPAW(mode=mode,
                xc=xc,
                basis=basis,
                convergence={'forces': convergence_forces},
                poissonsolver=poissonsolver,
                hund=hund,
                mixer=mixer,
                maxiter=maxiter,
                txt=log_file_name,

                )

    file1 = process_file(file_gpaw, path_to_move + "/")
    if file_gpaw_format == ".xyz":
        structure = extract_from_xyz(file1)
    elif file_gpaw_format == "bespoke.json":
        structure = extract_from_bespoke(file1)

    print("structure:", structure)
    lattice = bespoke_structure_to_ase(b_structure=structure)
    print("lattice", lattice)

    lattice.calc = calc

    energy = lattice.get_potential_energy()

    return energy