From 3e27243c322376f809e7fc44a1ec42ba5257b843 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tom=C3=A1=C5=A1=20Trnka?= Date: Wed, 11 Mar 2026 17:10:06 +0100 Subject: [PATCH] Add a get_temperature() method to AMSWorkerMDState Current infretis seems to depend on this method, and it is generally useful anyway. --- src/scm/plams/interfaces/adfsuite/amsworker.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/scm/plams/interfaces/adfsuite/amsworker.py b/src/scm/plams/interfaces/adfsuite/amsworker.py index 2b0f18059..052b331b1 100644 --- a/src/scm/plams/interfaces/adfsuite/amsworker.py +++ b/src/scm/plams/interfaces/adfsuite/amsworker.py @@ -361,6 +361,11 @@ def get_kineticenergy(self, unit: str = "au") -> float: """Return the kinetic energy, expressed in *unit*.""" return self._state["kineticEnergy"] * Units.conversion_ratio("au", unit) + @_restrict + def get_temperature(self, unit: str = "K") -> float: + """Return the temperature, expressed in *unit*.""" + return self._state["temperature"] * Units.conversion_ratio("K", unit) + @_restrict def get_velocities(self, dist_unit: str = "Angstrom", time_unit: str = "fs") -> np.ndarray: """Return the atomic velocities, expressed in *dist_unit* / *time_unit*."""