Merge pull request #96 from SchrodingersCattt/add-disorder-workflow-demo

feat: add disorder-aware CIF export demo

Author: IsaacSugden

scripts/materials/disorder_workflow_demo/ReadMe.md

@@ -0,0 +1,46 @@
+# Disorder Workflow Demo
+
+## Summary
+
+Exports a CSD entry to a manually assembled CIF that preserves atom-site occupancy,
+disorder assembly/group annotations, anisotropic displacement parameters, and bond
+connectivity.
+
+This example demonstrates a workflow that is not covered by the built-in CIF writers:
+reading a disordered entry from the CSD Python API and reconstructing a CIF with
+explicit `_atom_site_occupancy`, `_atom_site_disorder_assembly`, and
+`_atom_site_disorder_group` fields.
+
+Example output:
+
+```text
+Licence requirement: CSD-Materials or another licence tier with CSD Python API database access
+Exported ABACIR -> output/ABACIR.cif (atoms=148, partial_occ=16, bonds=154)
+Exported ABABUB -> output/ABABUB.cif (atoms=84, partial_occ=8, bonds=88)
+```
+
+## Requirements
+
+- CSD Python API with database access
+- Python 3.10+
+
+## Licensing Requirements
+
+CSD-Materials or another licence tier that provides access to the CSD Python API and CSD database.
+
+## Instructions on Running
+
+```bash
+python demo_csd_disorder_workflow.py --refcodes ABACIR ABABUB --output-dir ./output
+```
+
+Arguments:
+
+- `--refcodes`: one or more CSD refcodes
+- `--output-dir`: destination directory for exported CIF files
+
+## Author
+
+Ming-Yu Guo (2026-06-29)
+
+> For feedback or to report any issues please contact [support@ccdc.cam.ac.uk](mailto:support@ccdc.cam.ac.uk)