bobleesj / cifkit

High-throughput .cif analysis made easy. Visit: https://bobleesj.github.io/cifkit/
https://bobleesj.github.io/cifkit/
MIT License
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Ingestion works with Cif but not CifEnsemble #31

Open lancekavalsky opened 1 month ago

lancekavalsky commented 1 month ago

Checklist

Describe the bug I have noticed that while Cif can ingest the Materials Project cifs I tried (e.g. mp-19294, mp-804), CifEnsemble logs these as error_others when placed in a directory.

To Reproduce

>>> from cifkit import CifEnsemble
>>> # where mp_test is a folder containing the MP cif files
>>> ensemble = CifEnsemble("mp_test")
Error processing mp_test/LiFeP2O7.cif: mp_test/LiFeP2O7.cif:1:0(0): expected block header (data_)
Error processing mp_test/GaN.cif: mp_test/GaN.cif:1:0(0): expected block header (data_)

CIF Preprocessing in mp_test begun...

Preprocessing mp_test/LiFeP2O7.cif (1/2)
File LiFeP2O7.cif moved to 'error_others' due to: mp_test/LiFeP2O7.cif:1:0(0): expected block header (data_)
Preprocessing mp_test/GaN.cif (2/2)
File GaN.cif moved to 'error_others' due to: mp_test/GaN.cif:1:0(0): expected block header (data_)

SUMMARY
# of files moved to 'error_operations' folder: 0
# of files moved to 'error_duplicate_labels' folder: 0
# of files moved to 'error_wrong_loop_value' folder: 0
# of files moved to 'error_coords' folder: 0
# of files moved to 'error_invalid_label' folder: 0
# of files moved to 'error_others' folder: 2

Initializing 0 Cif objects...
Finished initialization!

Expected behavior Ingestion of the CIF files into a CifEnsemble object

bobleesj commented 1 month ago

@lancekavalsky Thank you for testing. I will make sure to fix this issue in the next version update.