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Fix error message with pressure and no temperature_tau
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wfl/generate/md/__init__.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -178,7 +178,7 @@ def _sample_autopara_wrappable_single(at, at_i, calculator, steps, dt, logger_in
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stage_kwargs['hydrostatic'] = hydrostatic
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elif integrator == 'Berendsen':
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if temperature_tau is None:
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raise ValueError('integrator Berendsen got pressure but no temperature')
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raise ValueError('integrator Berendsen got pressure but no temperature_tau')
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if not hydrostatic:
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raise ValueError('integrator Berendsen got hydrostatic False')
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stage_kwargs['pressure_au'] = pressure_use

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