MDANSE
MDANSE copied to clipboard
[BUG] `unit_cell` mismatch in `Configuration`
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