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enable nep MLIPFITMaker tests
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naik-aakash committed Jan 19, 2025
1 parent e05d68f commit 85069d7
Showing 1 changed file with 10 additions and 2 deletions.
12 changes: 10 additions & 2 deletions tests/fitting/common/test_jobs.py
Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,8 @@
from pathlib import Path
from jobflow import run_locally

from tests.auto.phonons.test_jobs import fake_run_vasp_kwargs


def test_gap_fit_maker(test_dir, memory_jobstore, clean_dir):

Expand Down Expand Up @@ -47,8 +49,7 @@ def test_jace_fit_maker(test_dir, memory_jobstore, clean_dir):
assert Path(jacefit.output["mlip_path"][0].resolve(memory_jobstore)).exists()


@pytest.mark.skip(reason="We can enable this after mock_nep fixture is added")
def test_nep_fit_maker(test_dir, memory_jobstore, clean_dir):
def test_nep_fit_maker(test_dir, memory_jobstore, clean_dir, mock_nep):
database_dir = test_dir / "fitting/ref_files/"

nepfit = MLIPFitMaker(
Expand All @@ -61,11 +62,18 @@ def test_nep_fit_maker(test_dir, memory_jobstore, clean_dir):
**{"generation": 100, "batch": 100, "type_weight":[0.5, 1.0]},
)

ref_paths_nep = {"machine_learning_fit": "LiCl"}
fake_run_nep_kwargs = {"machine_learning_fit": {"nep_settings": ["generation"], "check_nep_inputs": True}}
mock_nep(ref_paths_nep, fake_run_nep_kwargs)

_ = run_locally(
nepfit, ensure_success=True, create_folders=True, store=memory_jobstore
)

assert Path(nepfit.output["mlip_path"][0].resolve(memory_jobstore)).exists()
assert nepfit.output["test_error"].resolve(memory_jobstore) == pytest.approx(0.00798)
assert nepfit.output["train_error"].resolve(memory_jobstore) == pytest.approx(0.00551)
assert nepfit.output["convergence"].resolve(memory_jobstore)

def test_nequip_fit_maker(test_dir, memory_jobstore, clean_dir):
database_dir = test_dir / "fitting/rss_training_dataset/"
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