Merge pull request #76 from ccdc-opensource/no_jira_publish_testset_generator

expose the test set generator (used in CSP test) as an opensource uti…

Author: jasonccole

scripts/ReadMe.md

@@ -48,6 +48,10 @@ This folder contains scripts submitted by users or CCDC scientists for anyone to
 
 - Calculates the surface charge for a given structure and surface terminations. Runs both from CMD and Mercury.
 
+## Refcodes With Properties
+
+- A script for generating refcode lists with specific properties from an easy-to-read control file.
+
 ## Tips
 
 A section for top tips in using the repository and GitHub.

scripts/refcodes_with_properties/ReadMe.md

@@ -0,0 +1,62 @@
+# Refcode List Generator
+
+## Summary
+
+A script that allows you to create refcode lists (or CSV files of properties for a refcode list) for simple properties.
+The advantage of the script is that the control is via an easy to read file so you can keep an interprettable record of
+how a test set was generated in research. You can also then reproduce the list, or indeed run it on a new database and
+update it with the same conditions.
+
+### Relevance
+
+We want research to be FAIR (Findable, Attributable, Interoperable and Reproducible) - this script means we can create a
+simple decscription of the test set used that any researcher could then reproduce from the script and the description.
+
+## Requirements
+
+- Tested with CSD Python API version 3.9 on Linux and Windows
+- ccdc.io
+- ccdc.search
+
+## Licensing Requirements
+
+- CSD-Core
+
+## Instructions on Running
+
+### Linux command line
+
+- load the CSD Python API Miniconda environment
+- create a text control file with the various control lines specified
+- call Python to read the script and specify necessary arguments
+
+~~~bash
+python refcodes_with_properties.py --help
+~~~
+
+The above will print an extended help message that describes the registered
+
+You can run the script with an Example file. Results are printed by default and can be redirected to be saved in an
+output file, e.g.
+
+~~~
+python refcodes_with_properties.py -c example_control_file.txt -o mylist.gcd
+~~~
+
+This will generate a GCD file that can be used in other work.
+
+### Windows CSD Python API
+
+- launch a CMD window
+- Use the installed version of the CSD Python API, for example C:\Users\<YOUR WINDOWS USERNAME>
+  \CCDC\ccdc-software\csd-python-api assuming the CCDC tools are installed in the ususal place do this
+
+~~~bat
+C:\Users\<YOUR WINDOWS USERNAME>\CCDC\ccdc-software\csd-python-api\run_python_api.bat refcodes_with_properties.py --help
+~~~
+
+## Author
+
+_Jason C.Cole_ 2025
+
+> For feedback or to report any issues please contact [[email protected]](mailto:[email protected])