Mark Payne
Mark Payne
I think I have an idea of what is going on. It looks like you are calling the rmg binary as you wanted to do (see the top line in...
Just to follow-up, I also tried installing the binary version of RMG just now in a clean conda environment on Linux (Manjaro) and was able to run the minimal example...
So if I understand how python module searching works, whenever you try to import a module, python looks in the following places in this order: 1. The current directory where...
Thanks for the heads up, we can look into updating the MOPAC binary in our conda environment
We can force this version in the environment file. I wonder why it does not fetch this version when creating a new environment by default though
In our use case the user would be parsing hundreds of files, so speed would be preferable here. Let me also look at your method though
So not to muddy the discussion but I actually was able to try out the `Nuclear.rotational_constants` method really quick (it wasn't too bad to code up, sorry I was unaware...
@JacksonBurns this PR should make its way into RMG at some point. If you want I can take one last look at it, update it to main, and then merge...
Just commenting here to keep this alive for a bit longer. We'll probably want this in for the BAC paper @oscarwumit , but if I remember correctly this needed to...
Thanks for looking into this @xiaoruiDong ! Let me know what you find