diff --git a/wfl/generate/md/__init__.py b/wfl/generate/md/__init__.py index b36a6e89..bf2dbcee 100644 --- a/wfl/generate/md/__init__.py +++ b/wfl/generate/md/__init__.py @@ -164,7 +164,7 @@ def _get_temperature(atoms): at.calc = calculator if pressure_use is not None and compressibility_au is None: pressure_use = sample_pressure(pressure_use, at, rng=rng) - at.info['MD_pressure_GPa'] = pressure + at.info['MD_pressure_GPa'] = pressure_use # convert to ASE internal units pressure_use *= GPa