Daniel Smith
Daniel Smith
Thanks for making the PR! A few notes: - `radical.pilot` will not be a deployment dependency as users will choose the workload manager to use. - The strategy we have...
The QCElemental alignment tech can handle this (including atoms switching indices). See [here](https://github.com/MolSSI/QCElemental/blob/master/qcelemental/models/molecule.py#L782). I can work on adding this to the optimizationdataset tech.
I think before we do this, we need some sort of tech to support conformations of a single "molecule" within the database. Right now we have the line: ``` ds.add_entry("HOOH1",...
When you say the optimization may re-arrange atoms, can you describe that in more detail? The order of atoms should not change.
This has been somewhat started [here](https://github.com/MolSSI/QCEngine/blob/master/qcengine/tests/test_standard_suite.py) from #36.
What purpose would this add?
So KILLED would replace HOLD?
`KILLED` seems more like an operation that removes both the task and the record. This option would be valid for when `status != COMPLETE` so as not to accidentally delete...
Hmm, I think you will at least need to write out a SAD guess to compare it to. This should very simply however, build a NMO x NMO matrix, put...
@schiebermc Would really love to get this in. Could you make the minor fixes required to do so?