Merge remote-tracking branch 'origin/main' into simple

# Conflicts: # atomistics/calculators/ase.py # atomistics/calculators/lammps/calculator.py # atomistics/calculators/lammps/helpers.py # atomistics/calculators/qe.py # atomistics/shared/thermal_expansion.py # atomistics/workflows/elastic/workflow.py # atomistics/workflows/evcurve/workflow.py # atomistics/workflows/phonons/workflow.py
pyiron · Jan 9, 2024 · 33ee1b4 · 33ee1b4
2 parents caa94ea + 85fa8d3
commit 33ee1b4
Show file tree

Hide file tree

Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/atomistics/shared/output.py b/atomistics/shared/output.py
@@ -7,8 +7,8 @@ class Output:
     def keys(cls):
         return tuple(field.name for field in dataclasses.fields(cls))
 
-    def get(self, *output: str) -> dict:
-        return {q: getattr(self, q)() for q in output}
+    def get(self, output_keys: tuple) -> dict:
+        return {q: getattr(self, q)() for q in output_keys}
 
 
 @dataclasses.dataclass

diff --git a/atomistics/workflows/evcurve/debye.py b/atomistics/workflows/evcurve/debye.py
@@ -241,4 +241,4 @@ def get_thermal_properties(
     )
     return OutputThermodynamic(
         **{k: getattr(debye_model, k) for k in OutputThermodynamic.keys()}
-    ).get(*output_keys)
+    ).get(output_keys=output_keys)
diff --git a/atomistics/workflows/quasiharmonic.py b/atomistics/workflows/quasiharmonic.py
@@ -121,7 +121,7 @@ def get_thermal_properties(
     )
     return OutputThermodynamic(
         **{k: getattr(qhp, k) for k in OutputThermodynamic.keys()}
-    ).get(*output_keys)
+    ).get(output_keys=output_keys)
 
 
 def _get_thermal_properties_quantum_mechanical(