joegair
joegair
I see the updates to the basis.py to specify the angular momentum type, but it is not working as I expected. I'm not I'm not seeing 5D 7F in the...
Thank you! Everything is working as expected now.
For what it is worth, I would prefer to have warnings on as the default. The warnings are a really nice feature and I didn't realize they were available based...
awesome! thank you!
Hi Tony, Thanks for sharing the preview! This looks awesome! How is the job hunt going? Best, Joe Get Outlook for iOS ________________________________ From: Tony Schaefer ***@***.***> Sent: Sunday, December...
yep, that resolved it. thank you!
Another example of where the results of unique.py are surprising. Using RMSD threshold 0.01 we, unique.py assigns there are 3 structures similar to 04_opt: **grey** in screenshot below 07_opt (RMSD...
great. no issues on my end. thank you!