N. D. Harms
N. D. Harms
Hi @daenuprobst, thanks for putting this package together! I have the same problem as @hoontlabs and @roman-bushuiev. I got a new M1 MacbookPro and I was trying to run some...
Hi there! Any progress on #192? I'm running into the same issue as well
I got a similar error when running this on a Linux machine. However, the code works perfectly on a Mac. There is probably an error with the environment.
Hi there! Thank you for reaching out! At its present set up, AutoTST does not have an input file method similar to RMG's inputs. We are working to make this...
Idea popped up while working on my review so I thought I'd at least write it down
Thanks for the recommendation, I just reached out to him.
Thanks, I'll switch it to this. We are currently doing this at the moment as a method of `autotst.species.Conformer`: ``` def calculate_symmetry_number(self): from rmgpy.qm.symmetry import PointGroupCalculator from rmgpy.qm.qmdata import QMData...
Potentially expand this so a user can specify an RMG-created model and run calculations on all reactions present in that model. (AutoScience? @rwest)