❌ ASE: remove old converter code

The `get_outputs_ase` function is now superseded by the new `ASEConverter`, so we can
remove it. The units approach with `pint` that was used here still has to be designed
more generally.

Author: mbercx

src/qe_tools/converters/ase.py

@@ -1,11 +1,7 @@
 from __future__ import annotations
 
-import contextlib
-
 import numpy as np
-import pint
 
-from qe_tools import CONSTANTS, ELEMENTS
 from qe_tools.converters.base import BaseConverter
 
 try:
@@ -29,74 +25,3 @@ class ASEConverter(BaseConverter):
             },
         ),
     }
-
-
-def get_output_ase(self):
-    """Convert the parsed data to ASE objects."""
-
-    ureg = pint.UnitRegistry()
-
-    converted_outputs = {}
-
-    xml_dict = self.raw_data.get("xml")
-
-    with contextlib.suppress(KeyError):
-        cell = (
-            np.array(list(xml_dict["output"]["atomic_structure"]["cell"].values()))
-            * CONSTANTS.bohr_to_ang
-        )
-        symbols = [
-            el["@name"]
-            for el in xml_dict["output"]["atomic_structure"]["atomic_positions"]["atom"]
-        ]
-        # This is to handle the case where symbols are not only
-        # atom symbols (e.g., Ni1 and Ni2 in the case of an AFM computation).
-        symbols_new = []
-        for s in symbols:
-            s_low = s.lower()
-            s_elem = ""
-            for e in ELEMENTS:
-                e_low = e.lower()
-                if e_low in s_low and len(e_low) > len(s_elem):
-                    s_elem = e
-            if s_elem == "":
-                s_elem = s
-            symbols_new.append(s_elem)
-        symbols = symbols_new
-
-        positions = (
-            np.array(
-                [
-                    el["$"]
-                    for el in xml_dict["output"]["atomic_structure"][
-                        "atomic_positions"
-                    ]["atom"]
-                ]
-            )
-            * CONSTANTS.bohr_to_ang
-        )
-        converted_outputs["ase_structure"] = Atoms(
-            cell=cell,
-            positions=positions,
-            symbols=symbols,
-            pbc=True,
-        )
-
-    with contextlib.suppress(KeyError):
-        converted_outputs["energy"] = (
-            xml_dict["output"]["total_energy"]["etot"] * CONSTANTS.ry_to_ev * ureg.eV
-        )
-
-    with contextlib.suppress(KeyError):
-        converted_outputs["forces"] = (
-            np.array(xml_dict["output"]["forces"]["$"]).reshape(
-                xml_dict["output"]["forces"]["@dims"]
-            )
-            * 2
-            * CONSTANTS.ry_to_ev
-            / CONSTANTS.bohr_to_ang
-            * ureg.eV
-            / ureg.angstrom
-        )
-
-    return converted_outputs