Daniel Smith
Daniel Smith
Looks pretty close to a QM molecule can we pass it in to the canonical constructor with validation off?
I am for more aliases, the only possible downside here is that we contaminate the space too much making it hard to use. I think this may be hard to...
Moving further comments here: @loriab: > I suspect that most qcel clients are comfortable with direct physical constants and conversion_factor() seems newfangled. So ureg gets most use as user API...
Writing many molecules to a JSON file should involve getting the dictionary form of the molecule, appending to a dict or list, and writing the JSON once. Continuous JSON appending...
As a note we are considering the `program=openforcefield` rather than `program=openmm` for the following reasons: 1) QCEngine wants to know a priori if it can run a task or not...
I don't quite understand, splitting would make this as easy if not easier. `program='openforcefield'`, `method='parsley'`, `method=`parsley`, basis='1.0.2'` would all return relevant queries. Using `openmm-forcefields` as a program where it depends...
@jchodera Fair enough, can you build a table similar to @j-wags so that we can get something concrete to look at implementing here?
Seems structurally good. One item is to consider switching Method/Basis, something like UFF/GAFF make much more sense in the QC world as a method while something like the typing engine...
@dotsdl @mattwelborn @j-wags @loriab Any comments before I implement this?
@WardLT is this ready to be documented and supported?