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Updated the function strategy #8

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Updated the function strategy #8

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20 changes: 10 additions & 10 deletions oteapi_asmod/strategies/function.py
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Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
"""Function strategy class for mapping ase.Atoms to dlite metadata."""
# pylint: disable=no-self-use,unused-argument
# pylint: disable=unused-argument
import pathlib
from dataclasses import dataclass
from typing import TYPE_CHECKING, Optional, Union

from dlite import Instance, get_collection
from dlite import Instance, get_instance
from oteapi.datacache import DataCache
from oteapi.models import AttrDict, DataCacheConfig, FunctionConfig, SessionUpdate
from pydantic import Field, HttpUrl
Expand Down Expand Up @@ -91,33 +91,33 @@ def get(self, session: "Dict" = None) -> SessionUpdateASEDliteFunction:
Returns SessionUpdate()

"""
model = self.function_config
config = ASEDliteConfig(**self.function_config.configuration)

# There should be a local folder with entitites at least until onto-ns is up
# dlite.storage_path.append(str(pathlib.Path(__file__).parent.resolve()))

# Create dlite instance of metadata
moleculemodel = Instance.create_from_url(
"json://" + str(model.datamodel),
moleculemodel = Instance.from_url(
"json://" + str(config.datamodel),
) # DLite Metadata

# Get ase.Atoms obejct from cache
cache = DataCache(model.datacache_config)
atoms = cache.get(model.datacacheKey)
cache = DataCache(config.datacache_config)
atoms = cache.get(config.datacacheKey)

# Creat dlite instance from metadata and populate
inst = moleculemodel(dims=[len(atoms), 3], id=model.label) # DLite instance
inst = moleculemodel(dims=[len(atoms), 3], id=config.label) # DLite instance
inst.symbols = atoms.get_chemical_symbols()
inst.masses = atoms.get_masses()
inst.positions = atoms.positions
inst.groundstate_energy = 0.0

# Get collection from session and place molecule in it
if session is not None:
coll = get_collection(session["collection_id"])
coll = get_instance(session["collection_id"])
else:
raise OteapiAsmodError("Missing session")

coll.add(label=model.label, inst=inst)
coll.add(label=config.label, inst=inst)

return SessionUpdateASEDliteFunction(collection_id=session["collection_id"])
11 changes: 8 additions & 3 deletions tests/test_function.py
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Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,7 @@ def test_ASEDlite( # pylint: disable=invalid-name, too-many-locals
from oteapi.models.resourceconfig import ResourceConfig

from oteapi_asmod.strategies.function import (
ASEDliteConfig,
ASEDliteFunctionConfig,
ASEDliteFunctionStrategy,
)
from oteapi_asmod.strategies.parse import AtomisticStructureParseStrategy
Expand All @@ -38,8 +38,13 @@ def test_ASEDlite( # pylint: disable=invalid-name, too-many-locals
session.update(SessionUpdate(collection_id=coll.uuid))
# Define configuration for the function
modelpath = repo_dir / "tests" / "testfiles" / "Molecule.json"
config2 = ASEDliteConfig(
label="molecule", datacacheKey=parsed_atoms_key, datamodel=modelpath
config2 = ASEDliteFunctionConfig(
functionType="asedlite/atoms",
configuration={
"label": "molecule",
"datacacheKey": parsed_atoms_key,
"datamodel": modelpath,
},
)

# Instantiate function
Expand Down