Closed bryanwweber closed 7 years ago
In my opinion, explicit is better than implicit, so I think it should be specified in each datapoint element. This also avoids the case where the user forgets that the temperature is different for one or a few cases, and the wrong value gets included from common properties. Other thoughts?
I agree. This sort of thing might seem like a timesaver when writing files manually, but that isn't the eventual goal anyways, and I think the potential negatives outweigh the (minor) benefits.
PyKED/ChemKED version
v0.1.5
Title question raised by Mike Burke's group at Columbia