Merge pull request #2 from ccdc-opensource/mof-workshop

Add MOF workshop files

Author: apeel-ccdc

scripts/MOFs_Mercury-MER-007/ReadMe.md

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+# Analyse Pore Space
+
+## Summary
+
+This script shows a simple use case of Pore Analyser. It takes a list of selected CSD entries and computes their pore properties, prints the results and writes them to a CSV file.
+
+## Requirements
+
+CSD Python API (v 3.5.0 or later)
+
+pandas (v 2.2.3 or later)
+
+## Licensing Requirements
+
+CSD-Core
+
+## Instructions on Running
+
+In a command prompt run `python pore_analyser.py`.
+
+## Author
+
+Andrew J. Peel (2025-10-10)
+
+> For feedback or to report any issues please contact [support@ccdc.cam.ac.uk](mailto:support@ccdc.cam.ac.uk)

scripts/MOFs_Mercury-MER-007/pore_analyser.py

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+from ccdc.io import EntryReader
+from ccdc.descriptors import CrystalDescriptors
+from pathlib import Path
+import pandas as pd
+
+
+# Read CSD entries
+entry_reader = EntryReader('CSD')
+
+# Selection of MOF-76 type structures M = lanthanoid, yttrium
+refcodes = ['MARXEK', 'NADZID', 'QOTZEG', 'SADLIU',
+            'SEHXIN', 'UPIBOM', 'YIMPAP', 'YIMPIX', 'YIMSAS']
+
+# Headers for table
+print(f"{'Refcode':<10} {'Formula':<20} {'He Volume (ų)':>15} {'System Vol (ų)':>18}")
+print("-" * 65)
+
+# Calculate pore properties
+results = []
+for refcode in refcodes:
+    mof = entry_reader.entry(refcode)
+    formula = mof.formula
+    crys = mof.crystal  # Need crystal object to calcuate descriptors
+    pore_analyser = CrystalDescriptors.PoreAnalyser(crys)
+    He_vol_tot = pore_analyser.total_helium_volume
+    sys_vol = pore_analyser.system_volume
+    results.append({'Refcode': refcode,
+                    'Formula': formula,
+                    'He Volume (ų)': He_vol_tot,
+                    'System Vol (ų)': sys_vol})
+    print(f"{refcode:<10} {formula:<20} {He_vol_tot:15.3f} {sys_vol:18.3f}")
+
+# Create DataFrame
+df = pd.DataFrame(results)
+df = df.round(3)
+
+# Write data to csv
+workdir = Path.cwd()
+df.to_csv(f'{workdir}/results.csv', index=False, encoding='utf-8-sig')