Tweak default job titles.

If the user has specified a job title, use that for the job name.
Otherwise, use a generated title:

[formula] | [Calc type] | [Theory]/[Basis]

The same applies to the job title in the input file.

Change-Id: Ia5ad0a9e3b2a32ec5adbdb96fed643702d6e92f7
Merge topic 'molequeue-job-title' into master

c1686996 Tweak default job titles.