Friday, 17. January 2020¶
Read up on SAPT
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:
- I checked the SAPT output of some completed jobs and tried to figure out for myself what means what
- 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