Add an option for Bussi ensemble

Signed-off-by: Tsz Wai Ko <47970742+kenko911@users.noreply.github.com>
materialsvirtuallab · Dec 31, 2024 · 648f748 · 648f748
1 parent 11c28ee
commit 648f748
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/matgl/ext/ase.py b/src/matgl/ext/ase.py
@@ -379,7 +379,7 @@ def __init__(
         state_attr: torch.Tensor | None = None,
         stress_weight: float = 1 / 160.21766208,
         ensemble: Literal[
-            "nve", "nvt", "nvt_langevin", "nvt_andersen", "npt", "npt_berendsen", "npt_nose_hoover"
+            "nve", "nvt", "nvt_langevin", "nvt_andersen", "nvt_bussi", "npt", "npt_berendsen", "npt_nose_hoover"
         ] = "nvt",
         temperature: int = 300,
         timestep: float = 1.0,