From cff3d8ca2a8063f95189cb3325178d7316606e1b Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Thu, 23 Nov 2023 08:19:11 +0100 Subject: [PATCH] bug fixes --- pyiron_atomistics/atomistics/master/murnaghan.py | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/pyiron_atomistics/atomistics/master/murnaghan.py b/pyiron_atomistics/atomistics/master/murnaghan.py index 86a89b3f9..47ed98a84 100644 --- a/pyiron_atomistics/atomistics/master/murnaghan.py +++ b/pyiron_atomistics/atomistics/master/murnaghan.py @@ -96,7 +96,9 @@ def parameter_list(self): ) for strain in strains: basis = _strain_axes( - self._master.structure, self._master.input["axes"], strain + structure=self._master.structure, + axes=self._master.input["axes"], + volume_strain=strain ) parameter_lst.append([1 + np.round(strain, 7), basis]) return parameter_lst @@ -151,7 +153,7 @@ def __init__(self, project, job_name): "relative volume variation around volume defined by ref_ham", ) self.input["axes"] = ( - ["x", "y", "z"], + ("x", "y", "z"), "Axes along which the strain will be applied", ) self.input["strains"] = ( @@ -465,7 +467,11 @@ def _get_structure(self, frame=-1, wrap_atoms=True): old_vol = self.structure.get_volume() new_vol = self["output/equilibrium_volume"] vol_strain = new_vol / old_vol - 1 - return _strain_axes(self.structure, self.input["axes"], vol_strain) + return _strain_axes( + structure=self.structure, + axes=self.input["axes"], + volume_strain=vol_strain + ) elif frame == 0: return self.structure