Allow deprecated set_kpoints_path of KpointsData without cell #1047
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In a recent update, various buggy methods of the KpointsData class were deprecated. The deprecated interface would raise a ValueError if the set_kpoints_path would be called before a cell had been set, however, the deprecated methods used to allow for this, as long as the provided list used explicit reciprocal coordinates and cartesion mode was False. Always raising when a cell was not defined was therefore breaking backwards compatibility. To restore this behavior, we now pass cell=None when it is not set, to the legacy version of the get_explicit_kpoints_path method. This also required some minor changes to the helper function analyze_cell A regression test was added to verify that the old behavior was successfully restored through these changes
giovannipizzi
approved these changes
Jan 15, 2018
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Fixes #1046
In a recent update, various buggy methods of the
KpointsDataclass weredeprecated. The deprecated interface would raise a
ValueErrorif theset_kpoints_pathwould be called before a cell had been set, however,the deprecated methods used to allow for this, as long as the provided
list used explicit reciprocal coordinates and Cartesian mode was False.
Always raising when a cell was not defined was therefore breaking backwards
compatibility.
To restore this behavior, we now pass
cell=Nonewhen it is not set, to thelegacy version of the
get_explicit_kpoints_pathmethod. This also requiredsome minor changes to the helper function
analyze_cellA regression test was added to verify that the old behavior was successfully
restored through these changes