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Fix None pressure failing unit conversion #463

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merged 3 commits into from
Sep 8, 2022
Merged

Fix None pressure failing unit conversion #463

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3a5a208
Fix `None` pressure failing unit conversion
mattwthompson Jul 26, 2022
4ff2fa1
Better handling of `None` pressure
mattwthompson Aug 1, 2022
8aa9b0a
Merge remote-tracking branch 'upstream/main' into fix-hvap
mattwthompson Sep 8, 2022
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16 changes: 10 additions & 6 deletions openff/evaluator/protocols/openmm.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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):

Expand Down Expand Up @@ -486,11 +489,12 @@ 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:

Expand Down