Added account specification to a Job

[nateharms]

This PR does the following:

• Allows a user to add a slurm account when running a job (useful for XSEDE).
• Reworks how job submissions are actually submitted for species, TSs, and rotors (rather than using the submit.sh script in job, we do everything from the job.py file).
• Adds a few tests to check for this.

[codecov[bot]]

Codecov Report

Merging #64 into master will increase coverage by 1.90%. The diff coverage is 66.66%.

@@            Coverage Diff             @@
##           master      #64      +/-   ##
==========================================
+ Coverage   62.83%   64.73%   +1.90%     
==========================================
  Files          27       27              
  Lines        4601     4841     +240     
==========================================
+ Hits         2891     3134     +243     
+ Misses       1710     1707       -3     

Impacted Files	Coverage Δ
autotst/reaction_test.py	99.58% <0.00%> (+0.08%)	:arrow_up:
autotst/job/job.py	44.10% <0.00%> (+2.10%)	:arrow_up:
autotst/reaction.py	84.66% <0.00%> (+4.79%)	:arrow_up:

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[nateharms]

I made a small fix-up to make submission faster but it now works on XSEDE. No word on if the memory leak is 100% fixed, but at least we are able to add an account to a job. @davidfarinajr can you review this in the next few days so we can get this merged in?

[nateharms]

Okay, @davidfarinajr we can discuss these potential changes on Monday, but just checking in on XSEDE and it's running fine for a reaction!

[davidfarinajr]

@nateharms, can you do a quick fix up commit for the ‘number_of_atoms‘? Then we’ll merge it in

[nateharms]

Done, and the checks pass. I'll merge it in then