Do not move to others folder during preprocessing if elements do not belong to Mendeleev

bobleesj / cifkit

High-throughput .cif analysis made easy. Visit: https://bobleesj.github.io/cifkit/

https://bobleesj.github.io/cifkit/

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Do not move to others folder during preprocessing if elements do not belong to Mendeleev #14

Closed bobleesj closed 1 month ago

bobleesj commented 1 month ago

Checklist

[x] Are you using the latest stable version?

Describe the bug cifkit was used to process 10,000 .cif. 200 files with elements not in the Mendeleev number (there are 63 elements) were moved into error_others.

How to fix (optional) As of 1.0.1, there are properties initialized using the Mendeleev number. The properties should be perhaps none and the files should not be relocated.

bobleesj commented 1 month ago

In 1.0.2, the Mendeleev number for an element that is not in the group is set to be 0.