Allows the user to generate a set of CASTEP input files (.cell and .params) for a structure viewed in Mercury.

Tested with CSD Python API 3.0.9

Requires user to add script to Mercury interface.

• CSD-Core

If you wish to run CASTEP, you will need to acquire a license for CASTEP, this is not supplied by the CCDC.

Add script with Folder to Mercury interface (Mercury -> CSD Python API-> Options -> Add Location)

Select refcode of interest or load structure into Mercury.

Select script from CSD Python API dropdown.

Anthony Reilly (2016)

For feedback or to report any issues please contact support@ccdc.cam.ac.uk