Issue with basis_set_exchange.readers.crystal.read_crystal

To whom it may concern,

Recently I identified an issue with the 'read_crystal' function of readers/crystal.py script. At line 232, its returned value is return bs_data, making it incompatible with script that calls it (read.py). In line 163-164, there should be 2 returned values: element data and other_data.

This issue leads to error to either convert_formatted_basis_file or convert_formatted_basis_str' when in_fmt='crystal'`. By examining the script 'readers/crystal.py', i did not identify a particular case that would lead to a valid 'other_data', so I would recommend to add
the following lines to read_crystal function:

other_data = {}
return bs_data, other_data

Let me know. Kind regards,
Huanyu

I think this has been fixed already:

basis_set_exchange/basis_set_exchange/readers/crystal.py

Line 233 in aeaf79c

return bs_data, other_data

What version are you using?

Hi Benjamin,

Many thanks for your reply. That is v0.9.1 released at 2023-02-10T12:47:13-0500 installed via PyPI on 20/05/23.

Regards,
Huanyu

Sorry you are right. The fix was merged shortly after that version was released. I will probably do a small release soon to address this and other small issues.

Thanks for confirming this and I am looking forword to the new release!