From 3a5a2081394daecddecfea03a458e9acb1e80873 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 26 Jul 2022 09:21:09 -0500 Subject: [PATCH 1/2] Fix `None` pressure failing unit conversion --- openff/evaluator/protocols/openmm.py | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/openff/evaluator/protocols/openmm.py b/openff/evaluator/protocols/openmm.py index 8b32a5cc..38570fe0 100644 --- a/openff/evaluator/protocols/openmm.py +++ b/openff/evaluator/protocols/openmm.py @@ -486,11 +486,12 @@ def _execute(self, directory, available_resources): temperature = self.thermodynamic_state.temperature openmm_temperature = to_openmm(temperature) - pressure = ( - None if self.ensemble == Ensemble.NVT else self.thermodynamic_state.pressure - ) - - openmm_pressure = to_openmm(pressure) + if self.ensemble == Ensemble.NVT: + pressure = None + openmm_pressure = None + else: + pressure = self.thermodynamic_state.pressure + openmm_pressure = to_openmm(pressure) if openmm_temperature is None: From 4ff2fa153d2eff8315fb81378cd37b8a77a46347 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Mon, 1 Aug 2022 11:23:24 -0500 Subject: [PATCH 2/2] Better handling of `None` pressure --- openff/evaluator/protocols/openmm.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/openff/evaluator/protocols/openmm.py b/openff/evaluator/protocols/openmm.py index 38570fe0..e06aa229 100644 --- a/openff/evaluator/protocols/openmm.py +++ b/openff/evaluator/protocols/openmm.py @@ -97,7 +97,10 @@ def _evaluate_energies( temperature = to_openmm(thermodynamic_state.temperature) beta = 1.0 / (openmm_unit.BOLTZMANN_CONSTANT_kB * temperature) - pressure = to_openmm(thermodynamic_state.pressure) + if thermodynamic_state.pressure is None: + pressure = None + else: + pressure = to_openmm(thermodynamic_state.pressure) for frame_index in range(trajectory.n_frames):