Repair format-conformant SHELX/AIRSS .res export in a crystallographic IO workflow
Repair format-conformant SHELX/AIRSS .res export in a crystallographic IO workflow: a task in SWE-bench-Science (Harbor dataset). I prepare crystal-structure input files for an external structure prediction and refinement workflow that reads SHELX/AIRSS .res files (using the documented format…
The task
I prepare crystal-structure input files for an external structure prediction and refinement workflow that reads SHELX/AIRSS `.res` files (using the documented format contract). I convert my structures to `.res` with the supplied source snapshot (`source/`), and before submitting the files I validate them against the…
Part of OpenMOSS-Team/SWE-bench-Science.