Problem

The sample column in events.tsv encodes the following:

OPTIONAL. Onset of the event according to the sampling scheme of the recorded modality (i.e., referring to the raw data file that the events.tsv file accompanies).

As identified by @robertoostenveld, we do

We needed this yesterday on models.Molecule. Posting it in case anyone wants a starter project. Should test on example that does and doesn't have fix_com set. (True should give origin.)

A standard test suite for QC programs should be curated that run over several dimensions at a minimum:

• Driver: energy/gradient/Hessian
• Reference: UHF/RHF
• Relevant procedures: optimization