From b7347870833670bf67ba3fb633c3a88ba417b4f4 Mon Sep 17 00:00:00 2001 From: Noam Bernstein Date: Wed, 30 Oct 2024 14:33:34 -0400 Subject: [PATCH] Small bug in wfl.generate.md constant pressure --- wfl/generate/md/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/wfl/generate/md/__init__.py b/wfl/generate/md/__init__.py index fafedb90..b36a6e89 100644 --- a/wfl/generate/md/__init__.py +++ b/wfl/generate/md/__init__.py @@ -202,7 +202,7 @@ def _get_temperature(atoms): if pressure_use is not None: md_constructor = NPTBerendsen - stage_kwargs['pressure_au'] = pressure + stage_kwargs['pressure_au'] = pressure_use stage_kwargs['compressibility_au'] = compressibility_au stage_kwargs['taut'] = temperature_tau * fs stage_kwargs['taup'] = pressure_tau * fs if pressure_tau is not None else temperature_tau * fs * 3