Remove structure set

[jan-janssen]

Summary by CodeRabbit

• New Features

  • Simplified logic for setting new structures in the application, allowing for greater flexibility when changing chemical structures.

• Potential Impact

  • Users may encounter situations where incompatible structures are accepted, which could affect subsequent operations.

[coderabbitai]

Walkthrough

The recent changes to the interactive_structure_setter function in pylammpsmpi/wrapper/ase.py streamline its logic by removing the validation that checks for consistency between existing and new chemical symbols. This alteration simplifies the function, allowing new structures to be accepted without prior checks, which might lead to potential issues in future operations that rely on consistent chemical data.

Changes

Files	Change Summary
pylammpsmpi/wrapper/ase.py	Modified interactive_structure_setter function to remove the check for matching chemical symbols, simplifying logic.

Poem

In the warren where ideas hop,
A change was made—no need to stop!
Symbols no longer must agree,
Structures now dance, wild and free.
So let us celebrate this new decree,
A world of structures awaits, oh me! 🐇✨

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[coderabbitai]

Actionable comments posted: 0

Outside diff range, codebase verification and nitpick comments (1)

pylammpsmpi/wrapper/ase.py (1)

Line range hint 169-169:
Potential issue: Removed validation check for chemical symbols.

The removal of the validation check that raises a ValueError if old_symbols and new_symbols do not match could lead to scenarios where incompatible structures are accepted. This might affect the integrity of subsequent operations that depend on consistent chemical symbol definitions.

Consider re-adding the validation check or ensuring that the calling code handles this validation appropriately.

+        old_symbols = get_species_symbols(self._structure)
+        new_symbols = get_species_symbols(structure)
+        if not np.array_equal(old_symbols, new_symbols):
+            raise ValueError("Chemical symbols of the new structure do not match the existing structure.")

Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits

Files that changed from the base of the PR and between 58e6068 and f8ef183.

Files selected for processing (1)

• pylammpsmpi/wrapper/ase.py (1 hunks)