update

Author: rayg1234

tests/core/units/mlip_unit/test_predict.py

@@ -935,7 +935,7 @@ def test_merge_mole_md_consistency(workers, ensemble, device):
     from ase.md.nptberendsen import NPTBerendsen
     from ase.md.velocitydistribution import MaxwellBoltzmannDistribution
 
-    # Simple system
+    #  Simple system
     atoms_template = bulk("Cu", "fcc", a=3.6)
     atoms_template = atoms_template.repeat((2, 2, 2))
 

tests/requirements.txt

@@ -15,3 +15,4 @@ ray[serve]==2.54.0
 ipykernel==7.2.0
 jupyter_book==2.1.1
 pytest-xdist==3.8.0
+nvalchemi-toolkit-ops==0.2.0