Separating "Point" from "Calculation"

[avcopan]

I raised a question here about whether the identification of a "Point" (i.e. molecular geometry) should be separated from the description of a particular "Calculation" (i.e. program and input file, specifying how a set of results were calculated).

The motivation for this separation would be that it is fairly common to run multiple calculations (possibly with multiple different programs) on the same structure. For example:

• Calculating the electronic energy with a different level of theory (e.g. CCSD(T)-F12 energy on a DFT-optimized geometry)
• Calculating composite energies (CBS extrapolation, DBOC energy correction, etc.)
• Calculating harmonic or anharmonic vibrational frequencies on an optimized geometry. (Possibly at the same level of theory, possibly at a mixed level of theory)

Each point could be associated with multiple calculations.

So, we would have something like:

Calculation -> Point -> Conformer -> Species -> Lumped Species -> Node/Stage -> Edge/Step

[flrnslbch]

I think that separating a point from calculations is definetly worth it. We may even be able to find a canonical form of a point based on its connectivity, stereocenters, etc. by using InChIs and co (or our own idenitifers). This would greatly simplify automation across different datasets using this canonical represenation.

Regarding the connection of a species and point via only a conformer, I will create a separate issue/PR.