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[BUG] unit_cell mismatch in Configuration #703

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oerc0122 opened this issue Mar 5, 2025 · 0 comments
Open

[BUG] unit_cell mismatch in Configuration #703

oerc0122 opened this issue Mar 5, 2025 · 0 comments
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Technical Debt Legacy code which should be cleaned up.

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@oerc0122
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oerc0122 commented Mar 5, 2025

Description of the error
MDANSE.MolecularDynamics.Configuration : Configuration contains a special check in __setitem__ for name=="unit_cell", however, on subclasses such as _PeriodicConfiguration this is instead an @property attribute. Meaning that there can be two instances of unit_cell (one in _variables one as _unit_cell) which do not align.

Neither seems to require/coerce to an MDANSE.MolecularDynamics.UnitCell.UnitCell class.

Describe the expected result
Only once instance/method of characterising the unit cell.

Describe the actual result
Multiple, one probably unused means.

Suggested fix
Delete unused (probably __setitem__, needs checking) variant and unify.

Additional details
N/A

@oerc0122 oerc0122 added the Technical Debt Legacy code which should be cleaned up. label Mar 5, 2025
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Labels
Technical Debt Legacy code which should be cleaned up.
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