Karol M. Langner
Karol M. Langner
> 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...
> For the first pass I would encourage simple exports that would reproduce CClib's quantities for example. We can get fairly bogged down in making something complex that is not...
> If possible I would like to split the line where we generate something that can produce results now, but is extensible and flexible that we can do more specifics...
> The problem is that cclib's quantities are too simple and inflexible for what I'll call the "average grad student workflow", and the internal representation now requires a potentially backward-incompatible...
A couple of thoughts from my point of view (cclib dev): * I think QCSchema/QCElemental/QCEngine are all really cool - a lot of excellent work being done here! I've been...
I tend agree with @loriab - it will be much easier to implement a simple schema that covers a single unit of computation. But how do we intend to deal...
My vote would also be to get a text-based array format finalized first. As mentioned, different binary representations can be tried out as "extensions", since it's unclear what the right...
Is this ready for v1.7.1?
> Psi4 is segfaulting in the container... Can you tell if that is psi4-specific or due to interactions with cclib?
@shivupa Did you want to squeeze this into v.1.6.4?