J. George
J. George
@utf Yes, I will try to take a look latest next week!
Tests are failing here. I think you have to fix the torchdata version similar to #940 .
Let me know if I should do another review round. Currently, there are some conflicts
@4kevinbeck5 I will check! Thanks! Could you also add yourself to the list of contributors 😃?
@4kevinbeck5 I removed one dict initialization and checked if the torchdata pin is still needed. I am now happy with the changes. I am enabling auto merge! Thank you for...
Happy to review once this is ready.
Thank you! I am tagging @utf and @esoteric-ephemera as well as we have to decide how to handle molecular and structural outputs in general.
@esoteric-ephemera I agree with your points and I also believe we should think about the task docs more broadly.
I am happy to merge after these changes. I just fear we will have a CI failure now. mp-api and monty need to be updated
Thank you. If the tests workflow run through, it will get merged!