Lori A. Burns

The correct way to make this work is with something like the below. (That gets you through creation, but more tweaks needed for to_string, etc.) I'd still like to hear...

For the physconst, there's "This dataset is intended for public access and use." from [here](https://catalog.data.gov/dataset/nist-codata-fundamental-physical-constants-srd-121). But it looks like SRD is [under gov't copyright](https://www.nist.gov/director/copyright-fair-use-and-licensing-statements-srd-data-and-software). We could certainly add that language...

In the concern whether qcel is allowed to use the data as we have? Or whether someone could modify NIST data legally? The latter seems out of the scope of...

Sorry, I missed your 3 Nov post. Yes, none of `raw_data/` are needed for operation. Thanks for finding a way to shepherd the package into Debian.

Neat, I'm fond of yaml, too! Loading data into models from a yaml form is pretty local and seems fine by me. I'm a little hesitant about extending `serialize`. The...

Sorry, saw this after Slack, so I'll repeat here :-) A near-high-level API should work now as `Molecule.from_file("path_to_gdb.xyz", dtype="gdb")` For anyone following along, the key difference is that this PR...

whole thing would look something like the below. * outer QM mol that's empty, * inner EFP mol at `extras['efp_molecule']`. initially this is blank except for extras. then the "viz"...

Actually, I think latest commit will do the trick wrt empty QM mol. I had put the "minimal" in the wrong place before and hadn't revisited until you ok'd the...

Agree. When I tried to access the JSON a few weeks ago, it was gone. Gov't access back to ascii or webform :-( I figured that it was best to...

Thanks for the report -- I'm looking into it. To get past the alignment hurdle, you can pass `uno_cutoff=15` or so, so that more combinations are tried. I'm thinking what's...