Merge pull request #76 from naik-aakash/fix_m3gnet_issue

fix m3gnet issue
autoatml · Jul 3, 2024 · 0b8105c · 0b8105c
2 parents 57b2404 + 08ad7e0
commit 0b8105c
Show file tree

Hide file tree

Showing 2 changed files with 12 additions and 13 deletions.
diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py
@@ -99,9 +99,10 @@ def complete_benchmark(  # this function was put here to prevent circular import
         elif ml_model == "J-ACE":
             raise UserWarning("No atomate2 ACE.jl PhononMaker implemented.")
         elif ml_model in ["M3GNET"]:
-            ml_potential = Path(ml_path.join(suffix)) / "training"
-            # M3GNet requires path
-            # also need to find a different solution for separated fit then
+            ml_potential = (
+                Path(ml_path) / suffix
+            )  # M3GNet requires path and fit already returns the path
+            # also need to find a different solution for separated fit then (name to path could be modified)
         elif ml_model in ["NEQUIP"]:
             ml_potential = Path(ml_path) / f"deployed_nequip_model{suffix}.pth"
         else:  # MACE

diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py
@@ -177,6 +177,8 @@ def test_complete_dft_vs_ml_benchmark_workflow_gap(
     )
 
 
+@pytest.mark.skip(reason="This test will work only when atomate2 "
+                         "PR #911 for m3gnet is merged. Thus don't forget to enable it after that")
 def test_complete_dft_vs_ml_benchmark_workflow_m3gnet(
         vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4, fake_run_vasp_kwargs4, clean_dir
 ):
@@ -217,21 +219,17 @@ def test_complete_dft_vs_ml_benchmark_workflow_m3gnet(
     mock_vasp(ref_paths4, fake_run_vasp_kwargs4)
 
     # run the flow or job and ensure that it finished running successfully
-    try:
-        responses = run_locally(
+    responses = run_locally(
             complete_workflow_m3gnet,
             create_folders=True,
-            ensure_success=False,
+            ensure_success=True,
             store=memory_jobstore,
         )
-    except ValueError:
-        print("\nWe need to fix some jobflow error.")
-
     assert complete_workflow_m3gnet.jobs[4].name == "complete_benchmark"
-    #assert responses[complete_workflow_m3gnet.jobs[-1].output.uuid][1].output[0][0][
-    #           "benchmark_phonon_rmse"] == pytest.approx(
-    #    1.162641337594289, abs=1.0  # it's kinda fluctuating because of the little data
-    #)
+    assert responses[complete_workflow_m3gnet.jobs[-1].output.uuid][1].output[0][0][
+              "benchmark_phonon_rmse"] == pytest.approx(
+       5.2622804443539355, abs=1.0  # bad fit data
+    )
 
 
 def test_complete_dft_vs_ml_benchmark_workflow_mace(