"""MDMC wrapper for the ASE reader."""
from typing import TYPE_CHECKING, List
import ase.io
from MDMC.readers.configurations.conf_reader import ConfigurationReader
from MDMC.MD.ase.convert import ASE_to_MDMC
if TYPE_CHECKING:
from MDMC.MD import Atom
[docs]
class ASEReader(ConfigurationReader):
"""Reader that wraps around the ASE reader."""
extension = "N/A"
def __init__(self, file_name: str):
super().__init__(file_name)
self._atoms: List['Atom'] = []
[docs]
def parse(self, **settings: dict) -> None:
"""
Parses any format supported by ASE's file reader; the file
is read in as an ase.atoms.Atoms object and then converted
to MDMC Atoms.
"""
ASE_atoms = ase.io.read(self.file_name, **settings)
self._atoms = ASE_to_MDMC(ASE_atoms)