"""
DeepChem-DFT: A plane-wave DFT engine in NumPy.

Quickstart
----------
>>> from deepchem_dft import Molecule, Cell, run_scf
>>> mol = Molecule.from_xyz('''
...   H  0.0  0.0  0.0
...   H  0.0  0.0  1.4
... ''', unit='bohr')
>>> cell, offset = Cell.from_molecule(mol, vacuum=6.0, ecut=20.0)
>>> result = run_scf(cell, mol, offset=offset)
"""

from .molecule import Molecule, Atom
from .cell import Cell
from .scf import run_scf, SCFResult
from .xc import lda_xc, xc_energy, xc_potential
from .pseudo import build_ionic_potential, n_valence_electrons
from .diag import davidson

__all__ = [
    "Molecule", "Atom",
    "Cell",
    "run_scf", "SCFResult",
    "lda_xc", "xc_energy", "xc_potential",
    "build_ionic_potential", "n_valence_electrons",
]