Source code for

import functools
import json
from pathlib import Path
from typing import Dict

import numpy as np

from pysisyphus.Geometry import Geometry

[docs] @functools.singledispatch def geom_from_qcschema(qcschema: Dict, **geom_kwargs): mol = qcschema["molecule"] coords = np.array((mol["geometry"])) atoms = mol["symbols"] return Geometry(atoms, coords, **geom_kwargs)
# These definitions may seem a bit wild, but I was not able to make # singledispatch work with 'file_or_str'. @geom_from_qcschema.register def _(text: str, **geom_kwargs): if (p := Path(text).exists()): with open(p, "r") as handle: text = qcschema = json.loads(text) return geom_from_qcschema(qcschema, **geom_kwargs) @geom_from_qcschema.register def _(path: Path, **geom_kwargs): return geom_from_qcschema(str(path), **geom_kwargs)