From 845fc894c9e295f8a637254941255e6f9a4a2bff Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 11 Mar 2024 15:26:25 -0500 Subject: [PATCH] Added the virial callback to the lammps backend to connect to the lammps-dlext side, need work to actually compute the virial contribution from the bias --- pysages/backends/lammps.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/pysages/backends/lammps.py b/pysages/backends/lammps.py index 37508ff8..b54ec62c 100644 --- a/pysages/backends/lammps.py +++ b/pysages/backends/lammps.py @@ -83,6 +83,11 @@ def update(timestep): self.set_callback(update) + def virial_from_method(virial): + #virial = sampling_method.get_virial() + + self.set_virial_callback(virial_from_method) + def _partial_snapshot(self, include_masses: bool = False): positions = from_dlpack(dlext.positions(self.view, self.location)) types = from_dlpack(dlext.types(self.view, self.location))