Update atomistics to 0.1.3

[jan-janssen]

No description provided.

[jan-janssen]

File ~/work/pyiron_atomistics/pyiron_atomistics/pyiron_atomistics/atomistics/master/murnaghan.py:98, in MurnaghanJobGenerator.parameter_list(self)
     92     strains = np.linspace(
     93         -self._master.input["vol_range"],
     94         self._master.input["vol_range"],
     95         int(self._master.input["num_points"]),
     96     )
     97 for strain in strains:
---> 98     basis = _strain_axes(
     99         self._master.structure, self._master.input["axes"], strain
    100     )
    101     parameter_lst.append([1 + np.round(strain, 7), basis])
    102 return parameter_lst
File /usr/share/miniconda3/envs/my-env/lib/python3.10/site-packages/atomistics/workflows/evcurve/workflow.py:17, in _strain_axes(structure, volume_strain, axes)
      9 def _strain_axes(
     10     structure: Atoms, volume_strain: float, axes: tuple[str, str, str] = ("x", "y", "z")
     11 ) -> Atoms:
     12     """
     13     Strain box along given axes to achieve given *volumetric* strain.
     14 
     15     Returns a copy.
     16     """
---> 17     axes = np.array([a in axes for a in ("x", "y", "z")])
     18     num_axes = sum(axes)
     19     # formula calculates the strain along each axis to achieve the overall volumetric strain
     20     # beware that: (1+e)**x - 1 != e**x
File /usr/share/miniconda3/envs/my-env/lib/python3.10/site-packages/atomistics/workflows/evcurve/workflow.py:17, in <listcomp>(.0)
      9 def _strain_axes(
     10     structure: Atoms, volume_strain: float, axes: tuple[str, str, str] = ("x", "y", "z")
     11 ) -> Atoms:
     12     """
     13     Strain box along given axes to achieve given *volumetric* strain.
     14 
     15     Returns a copy.
     16     """
---> 17     axes = np.array([a in axes for a in ("x", "y", "z")])
     18     num_axes = sum(axes)
     19     # formula calculates the strain along each axis to achieve the overall volumetric strain
     20     # beware that: (1+e)**x - 1 != e**x
TypeError: argument of type 'numpy.float64' is not iterable

[jan-janssen]

This seems to be related to switching from lists like ['x', 'y', 'z'] to tuples ('x', 'y', 'z'). pyiron/atomistics#63

[coveralls]

Pull Request Test Coverage Report for Build 6966695654

• 1 of 1 (100.0%) changed or added relevant line in 1 file are covered.
• No unchanged relevant lines lost coverage.
• Overall coverage remained the same at 68.273%

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Totals
Change from base Build 6949127611:	0.0%
Covered Lines:	10738
Relevant Lines:	15728

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