clearn up unused md; force to use the updated one

atomind-ai · Oct 21, 2024 · dd24ea1 · dd24ea1
1 parent e59afe6
commit dd24ea1
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Showing 3 changed files with 1 addition and 305 deletions.
diff --git a/mlip_arena/tasks/md.py b/mlip_arena/tasks/md.py
@@ -354,7 +354,7 @@ def _callback(dyn: MolecularDynamics = md_runner) -> None:
             dyn.set_temperature(temperature_K=t_schedule[step])
             if ensemble == "nvt":
                 return
-            dyn.set_stress(p_schedule[step] * 1e3 * units.bar)
+            dyn.set_stress(p_schedule[step])
             pbar.update()
 
         md_runner.attach(_callback, interval=1)

diff --git a/mlip_arena/tasks/stability/__init__.py b/mlip_arena/tasks/stability/__init__.py
@@ -1,3 +0,0 @@
-
-from .run import md as MD
-

diff --git a/mlip_arena/tasks/stability/run.py b/mlip_arena/tasks/stability/run.py