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
- Followed the installation instructions on the CrystalMath page.
- Ran the command: python csd_data_extraction.py.
- 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?
- If it needs to be generated, could you please provide instructions on how to do so?
- 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
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
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?
Thank you very much for your time and assistance! I truly appreciate your work on this excellent tool
Best regards