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c2x futures

What changes are expected in future versions of c2x? TCM is used as a test-bed for new features before they make a public release, and things currently in development and expected for 2.10 include:

Support for arithmetic expressions in .cell files

Castep 18.1 supports expressing co-ordinates in a form such as "1/3", or even "sqrt(3)/2". C2x is being updated to support this too. (Added to 2.10p1.)


Initial support for the use of subspecies (e.g. H:D as a species identifier for deuterium) in both .check and .cell files. (Added to 2.10p1.)


kpoints_mp_grid and kpoints_mp_offset in .cell files accepted as alternatives to kpoint_mp_grid and kpoint_mp_offset respectively. (Added to 2.10p1.)