Bert de Jong
@edoapra Sorry, this ended up being an input bug that only showed up in parallel as we do some analysis to maximize parallel distribution of the CI vectors. Replacing the...
Do you want me to update master or do a pull request?
I will push for the objects instead of building a slew of keys...which a developer will have to look through, and which would have to be extended every time someone...
If properties are already attached to method, etc. then having specific keys for specific methods seems to be mute. Reality is that many properties can be build from a (first-order)...
There is a repository of values for units, called the Goldbook from IUPAC. It would be good to have a standard repository that all QM programs can use to set...
That would require ingesters to do all the conversions. And, those conversions might not agree with those in the text based output files that give users properties in the units...
Adding to this, NWChem's ordering of cartesian functions is the same as FHCK/Psi4, with the exception of the p-function that follows the normal x,y,z convention other use. For spherical, NWChem...
I agree with an earlier comment, there needs to be consistency (or no ambiguity) between the SMILES, SMARTS and InChi and InchiKey as the rules are not the same in...
I think here we really should think about what data gets stored in the JSON file, and which data we may want to provide a link path to, for example,...
Agree, on both. Outputting matrices is relatively easy, any data on a grid is an extra compute step that is not a standard task.