| # 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 format requirements. |
|
|
| For the structure in `fixtures/public/structure.json`, the export |
| completes without any error, and when I read the produced file back with |
| the same library I get exactly my structure back — but my format |
| validation still rejects the file: the atom records' species references do |
| not all resolve, through the file's own SFAC species list, to the elements |
| named in those records, so any conforming external tool would misread or |
| reject it. |
|
|
| You can reproduce this with: |
|
|
| ```bash |
| python reproduce.py |
| ``` |
|
|
| See `reproduction.md` for the report contract. |
|
|
| Please inspect the source and its format handling, figure out why the |
| produced files violate the required format, and repair the |
| implementation so that the `.res` files it produces conform to the format |
| for all valid inputs — any composition, any number of species and sites, |
| ordered or partially occupied sites, and structures carrying site spin |
| moments. The produced files must also be stable: exporting the same |
| structure must give the same file every time. Do not hard-code specific |
| structures, species, orderings, or expected file contents. |
|
|
