Merge pull request #1217 from pyiron/atomistics

Update atomistics to 0.1.3

.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

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
 

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',