From 4157a20cec17069de2da1a46d1ca6f25ef890a70 Mon Sep 17 00:00:00 2001 From: thomasloux Date: Thu, 18 Sep 2025 13:57:07 +0000 Subject: [PATCH 1/2] fix:orb squeeze incorrect energy shape --- torch_sim/models/orb.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/torch_sim/models/orb.py b/torch_sim/models/orb.py index fd65b23f..132f6d5c 100644 --- a/torch_sim/models/orb.py +++ b/torch_sim/models/orb.py @@ -416,7 +416,7 @@ def forward(self, state: ts.SimState | StateDict) -> dict[str, torch.Tensor]: if not model_has_direct_heads and prop == "stress": continue _property = "energy" if prop == "free_energy" else prop - results[prop] = predictions[_property].squeeze() + results[prop] = predictions[_property] if self.conservative: results["forces"] = results[self.model.grad_forces_name] From db0f95dbd504f4e59e67dc651d7943259acf97e9 Mon Sep 17 00:00:00 2001 From: thomasloux Date: Mon, 20 Oct 2025 17:46:13 +0200 Subject: [PATCH 2/2] references npt langevin --- torch_sim/integrators/__init__.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/torch_sim/integrators/__init__.py b/torch_sim/integrators/__init__.py index d9eb27a6..8fc88f47 100644 --- a/torch_sim/integrators/__init__.py +++ b/torch_sim/integrators/__init__.py @@ -12,7 +12,7 @@ using BAOAB scheme [1] - Nosé-Hoover thermostat integrator :func:`nvt.nvt_nose_hoover_step` from [2] NPT: - - Langevin barostat integrator :func:`npt.npt_langevin_step` + - Langevin barostat integrator :func:`npt.npt_langevin_step` [3, 4] - Nosé-Hoover barostat integrator :func:`npt.npt_nose_hoover_step` from [2] References: @@ -21,6 +21,11 @@ [2] Martyna, G. J., Tuckerman, M. E., Tobias, D. J., & Klein, M. L. (1996). Explicit reversible integrators for extended systems dynamics. Molecular Physics, 87(5), 1117-1157. + [3] Grønbech-Jensen, N., & Farago, O. (2014). + Constant pressure and temperature discrete-time Langevin molecular dynamics. + The Journal of chemical physics, 141(19). + [4] LAMMPS: https://docs.lammps.org/fix_press_langevin.html + Examples: >>> import torch_sim as ts