diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml index 477a5bea4..f04d9434d 100644 --- a/.ci_support/environment.yml +++ b/.ci_support/environment.yml @@ -3,7 +3,7 @@ channels: dependencies: - aimsgb =1.1.0 - ase =3.22.1 -- atomistics =0.1.2 +- atomistics =0.1.3 - coveralls - coverage - codacy-coverage diff --git a/pyiron_atomistics/atomistics/master/murnaghan.py b/pyiron_atomistics/atomistics/master/murnaghan.py index 86a89b3f9..67771425e 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 diff --git a/setup.py b/setup.py index ed6db552b..e42b37048 100644 --- a/setup.py +++ b/setup.py @@ -43,7 +43,7 @@ ]), install_requires=[ 'ase==3.22.1', - 'atomistics==0.1.2', + 'atomistics==0.1.3', 'defusedxml==0.7.1', 'h5py==3.10.0', 'matplotlib==3.8.2',