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Home for GSAS-II: crystallographic and diffraction-based structural characterization of materials
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Implement option to convert structures to standard settings #24

Closed briantoby closed 3 months ago

briantoby commented 4 months ago

When a structure is reported in a non-standard setting, it is possible that the reported setting may not match the one that GSAS-II will generate from the space group name. One possible solution to this would be to use Bilbao to xform the structure into a standard setting on import.

As an example, this entry:

_database_code_ICSD 420002 _chemical_name_common 'Iron oxide hydroxide - epsilon'

in

_space_group_name_H-M_alt 'P 21 n m' _space_group_IT_number 31

is not set correctly. This could be offered as an import option: https://www.cryst.ehu.es/cryst/cif2standard.html when non-standard settings are encountered.

briantoby commented 3 months ago

Implemented in 68c46bb as part of the CIF reader. Would require xfer of imported sym ops to a CIF to handle with other importers