Merge pull request #63 from pyiron/axes_tuple

energy volume curve - use axes = ("x", "y", "z") rather than axes = ["x", "y", "z"]

atomistics/workflows/evcurve/workflow.py

@@ -1,14 +1,13 @@
 import numpy as np
 from ase.atoms import Atoms
-from typing import Literal
 from collections import OrderedDict
 
 from atomistics.workflows.evcurve.fit import EnergyVolumeFit
 from atomistics.workflows.shared.workflow import Workflow
 
 
 def _strain_axes(
-    structure: Atoms, axes: Literal["x", "y", "z"], volume_strain: float
+    structure: Atoms, volume_strain: float, axes: tuple[str, str, str] = ("x", "y", "z")
 ) -> Atoms:
     """
     Strain box along given axes to achieve given *volumetric* strain.
@@ -75,7 +74,7 @@ def __init__(
         fit_type="polynomial",
         fit_order=3,
         vol_range=0.05,
-        axes=["x", "y", "z"],
+        axes=("x", "y", "z"),
         strains=None,
     ):
         self.structure = structure
@@ -106,7 +105,9 @@ def generate_structures(self):
                 int(self.num_points),
             )
         for strain in strains:
-            basis = _strain_axes(self.structure, self.axes, strain)
+            basis = _strain_axes(
+                structure=self.structure, axes=self.axes, volume_strain=strain
+            )
             self._structure_dict[1 + np.round(strain, 7)] = basis
         return {"calc_energy": self._structure_dict}
 

tests/test_evcurve_abinit.py

@@ -40,7 +40,7 @@ def test_calc_evcurve(self):
             fit_type='polynomial',
             fit_order=3,
             vol_range=0.05,
-            axes=['x', 'y', 'z'],
+            axes=('x', 'y', 'z'),
             strains=None,
         )
         task_dict = workflow.generate_structures()

tests/test_evcurve_emt.py

@@ -15,7 +15,7 @@ def test_calc_evcurve(self):
             fit_type='polynomial',
             fit_order=3,
             vol_range=0.05,
-            axes=['x', 'y', 'z'],
+            axes=('x', 'y', 'z'),
             strains=None,
         )
         task_dict = workflow.generate_structures()

tests/test_evcurve_gpaw.py

@@ -25,7 +25,7 @@ def test_calc_evcurve(self):
             fit_type='polynomial',
             fit_order=3,
             vol_range=0.05,
-            axes=['x', 'y', 'z'],
+            axes=('x', 'y', 'z'),
             strains=None,
         )
         task_dict = workflow.generate_structures()

tests/test_evcurve_lammps.py

@@ -41,7 +41,7 @@ def test_calc_evcurve(self):
             fit_type='polynomial',
             fit_order=3,
             vol_range=0.05,
-            axes=['x', 'y', 'z'],
+            axes=('x', 'y', 'z'),
             strains=None,
         )
         task_dict = workflow.generate_structures()

tests/test_evcurve_qe.py

@@ -43,7 +43,7 @@ def test_calc_evcurve(self):
             fit_type='polynomial',
             fit_order=3,
             vol_range=0.05,
-            axes=['x', 'y', 'z'],
+            axes=('x', 'y', 'z'),
             strains=None,
         )
         task_dict = workflow.generate_structures()

tests/test_evcurve_siesta.py

@@ -44,7 +44,7 @@ def test_calc_evcurve(self):
             fit_type='polynomial',
             fit_order=3,
             vol_range=0.05,
-            axes=['x', 'y', 'z'],
+            axes=('x', 'y', 'z'),
             strains=None,
         )
         task_dict = workflow.generate_structures()