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Allow perturbed system option to be a Sire system and a string #113

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Merged
lohedges merged 1 commit into from
Jan 16, 2026
Merged

Allow perturbed system option to be a Sire system and a string #113

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9 changes: 7 additions & 2 deletions src/somd2/config/_config.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1624,7 +1624,10 @@ def perturbed_system(self):
@perturbed_system.setter
def perturbed_system(self, perturbed_system):
if perturbed_system is not None:
if isinstance(perturbed_system, str):
if isinstance(perturbed_system, _sr.system.System):
self._perturbed_system = perturbed_system
self._perturbed_system_file = None
elif isinstance(perturbed_system, str):
import os

if not os.path.exists(perturbed_system):
Expand All @@ -1640,7 +1643,9 @@ def perturbed_system(self, perturbed_system):
f"Unable to load 'perturbed_system' stream file: {e}"
)
else:
raise TypeError("'perturbed_system' must be of type 'str'")
raise TypeError(
"'perturbed_system' must be of type 'sr.system.System' or 'str'"
)
else:
self._perturbed_system = None
self._perturbed_system_file = None
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