Friday, 17. January 2020

To Do

• Read up on SAPT

  • https://www.youtube.com/watch?v=ou0dltm4zl4

• Write some smarter Jupyter code?

  • Perhaps a way to input a list and compare all the energies specified?
  • Data stripping into jypyter?

• HR compliance modules

What I did

I mostly did two things today:

1. I checked the SAPT output of some completed jobs and tried to figure out for myself what means what
2. I wrote a decent amount of python code in Jupyter to be able to easily select and compare different systems

As point 1 might imply, the SAPT jobs have finally been running, and they’re surprisingly fast (like 45 mins). As I right this at 6:45pm, though, massive has reached its disk quota and nobody is around to look in to it