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FileNotFoundError when running the example from the CrystalMath installation page #1

Description

@forever-up

Dear Professor Tuckerman and Nikos,

I hope this message finds you well! I am trying to run the example provided on the CrystalMath installation page, but I encountered a FileNotFoundError when executing the csd_data_extraction.py script. Here are the details:
Traceback (most recent call last):
File "crystal_example/source_code/csd_data_extraction.py", line 60, in
main(input_file)
File "crystal_example/source_code/csd_data_extraction.py", line 35, in main
get_structure_data(input_parameters)
File crystal_example/source_code/get_structure_data.py", line 74, in get_structure_data
raise FileNotFoundError(f"The file {reference_structures_f} does not exist.")
FileNotFoundError: The file ../csd_db_analysis/db_data/homomolecular_csd_refcode_families_unique_structures.json does not exist.

Steps to Reproduce

  1. Followed the installation instructions on the CrystalMath page.
  2. Ran the command: python csd_data_extraction.py.
  3. The script failed with the above error.
    Questions
    Is the file homomolecular_csd_refcode_families_unique_structures.json supposed to be provided as part of the repository, or should it be generated by a previous step?
  4. If it needs to be generated, could you please provide instructions on how to do so?
  5. If it should be included in the repository, could you confirm its location or provide the file?
    Thank you very much for your time and assistance! I truly appreciate your work on this excellent tool

Best regards

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