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Update atomistics to 0.1.3 #1217

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Nov 23, 2023
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2 changes: 1 addition & 1 deletion .ci_support/environment.yml
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down
12 changes: 9 additions & 3 deletions pyiron_atomistics/atomistics/master/murnaghan.py
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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"] = (
Expand Down Expand Up @@ -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

Expand Down
2 changes: 1 addition & 1 deletion setup.py
Original file line number Diff line number Diff line change
Expand Up @@ -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',
Expand Down
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