Lori A. Burns

I agree that "draft4 + extra stuff" is to be avoided. I guess I consider that not much of the schema beyond structure is enforced now. There's nothing to prevent...

It sounds like we don't know where a schema guru would go looking for "use guidelines". But is my impression that we're settling toward (c) correct? Any reason not to...

I'm thinking there'll have to be domains w/i the overall molecule spec. The QCprog provides the results it can generate w/o subjectivity. An EFPprog may come along and provide its...

I'm going to have to run soon. I agree the units issue is particularly messed up in vib-land. problem is no one recognizes au in this space. even frequency is...

I should add that since original posting * I'm entirely converted to the notion of atomic units -- any convenience units (cm^-1, km/mol) can be taught to pint for user...

`extras` field has worked great for psi, and it's easy to remember. And not too hard to migrate a field from first-class into extras. +1 on making it official.

I second (or third) the race-ahead and implement, backwards-compatibility be disregarded in this the pre-1.0 stage, especially as only so much can be planned before implementation.

Thanks for the link! That's a great project to know about, and I'm reassured to see they went with redundant components as well http://www.openrsp.org/en/latest/tutorial/perturbations.html#perturbations. My guess is that it should...

pinging @ghutchis @cryos @mattwelborn @dgasmith @bennybp @awvwgk @wilhadams as persons involved in #68 discussion who may have opinions. I'll leave this open at least another week. If discussion doesn't develop...

Thanks for the comments and concerns. While I'm personally fond of qcel, be assured that I don't want it to encroach on the independence of qcsk, and my primary motives...