From 85069d726450e87daeae42b3cabe75c9276cd9f1 Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Sun, 19 Jan 2025 22:16:15 +0100 Subject: [PATCH] enable nep MLIPFITMaker tests --- tests/fitting/common/test_jobs.py | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/tests/fitting/common/test_jobs.py b/tests/fitting/common/test_jobs.py index 545b1142f..cafc57227 100644 --- a/tests/fitting/common/test_jobs.py +++ b/tests/fitting/common/test_jobs.py @@ -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): @@ -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( @@ -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/"