aiidateam / aiida_core / 6532

74%

develop: 74%

Pull #3098

travis-ci

Fix potential inefficiency in `aiida.tools.data.cif` converters

Recently, the `BackendNode` interface and implementation was changed
significantly with respect to attributes and extras. As a result, the
values on unstored nodes are not cleaned *until* the node is stored.
That means that unstored nodes can contain attributes and extras with
uncleaned values. For example an unstored `Dict` node can contained
stored `Float` nodes. This change becomes problematic in the
implementation of `_get_aiida_structure_pymatgen_inline` and
`_get_aiida_structure_ase_inline` of `aiida.tools.data.cif`. The
`parameters` keyword argument can be an unstored `Dict` node, if the
functions are run with `store_provenance=False`. Since it is unstored,
it can contain *stored* nodes for the values within them. For example,
the `site_tolerance` can be a stored `Float`. Since they are overloaded
native float objects, they can be passed to pymatgens `CifParser`
without it complaining. However, now whenever that class references the
value, since it is a stored node, the `ModelWrapper` will cause the
model instance to be refreshed from the database, which becomes
prohibitively expensive. Simply calling `clean_value` on the
`parameters` beforehand, will cause these nodes to be dereferenced into
their base values, which solves the issue.

5 of 5 new or added lines in 1 file covered. (100.0%)

23962 of 32393 relevant lines covered (73.97%)

2.74 hits per line