[BUG] unit_cell
mismatch in Configuration
#703
Labels
Technical Debt
Legacy code which should be cleaned up.
unit_cell
mismatch in Configuration
#703
Description of the error
MDANSE.MolecularDynamics.Configuration
:Configuration
contains a special check in__setitem__
forname=="unit_cell"
, however, on subclasses such as_PeriodicConfiguration
this is instead an@property
attribute. Meaning that there can be two instances ofunit_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
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