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FAQ: Automate repetitive commands

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Richard Cooper edited this page Jul 29, 2021 · 3 revisions

Can I prepare commands to run CRYSTALS in batch mode?

Type the commands into a file with your favourite text editor. Then start crystals and type \USE filename

Including the command \SET EXPORT ON will cause CRYSTALS to write out a file called EXPORT.DAT at the end of a run, which contains atomic co-ordinates and refinement setup instructions, which may be edited for the next run. Category FAQ

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