#computational chemistry problem

[cgstiel]

my time spent on research is 15% math, 80% programming (95% of which is debugging let's be real), and 5% chemistry, and i need to write a thesis on that 5%

nooooo you don't understand i don't have the proper training in either math or computer science; I WANT YOU TO KNOW HOW I MADE THAT SHIT RUN because that is the part i am most proud of *shoves all the technical details into appendix-appendix*

[cgstiel]

after 3 days (*coughifadayis4hourslongcough*) of wrangling with my ambitious attempt to automate batch data analysis for different types of transition state runs (get it? wrangling because i use textwrangler heh) it finally occurred to me that i should have written a fucking module in the first place

starting everything over???

[cgstiel]

so many ideas for so many things but i'm too tired and unmotivated to do them

i have written a bunch of long ass perl scripts today but i still have nothing to report because programming only helps automate simulations and since this is a chem lab you can't write about all the time you spend on writing programs in your thesis T_T

[cgstiel]

Whoa my NEB jobs ran slowly and then finish all at once, bombing the hell out of my inbox *proceeds to delete 300 pbs notification emails*

Gahhhh waiting for my sister to finish her homework so that I can go home and skype with my lab group

[cgstiel]

"you probably don't have to do this, and this isn't a big deal, but can you rerun configurations 12 and 17 and compare the geometry and energy" - prof

how about i don't have to rerun someone else's shit at all

[cgstiel]

ugh i am depressed because all my inter-octahedral proton transfers transition state simulations via neb (nudged elastic band) method refuse to converge even after 200 ionic steps, what the hell

this is like the 4th time i had to delete and rerun everything, why does VASP hate me

[cgstiel]

i will hurt someone if i see another yttria-stabilized zirconia picture when i google image perovskite oxide fuel cell