Colton Hicks

And of course after painstakingly figuring out all these details, then reproducing it from the start the above seems incorrect! The `${VARIABLE?Variable not set}` notation seems to work just fine....

The password set in the $PASSWORD variable did work for me once I used the `ubuntu` username instead of what I had set in $USERNAME.

`echo $USERNAME` is always `ubuntu` regardless what I set using `export USERNAME=my_own_name`

I believe you may need to add an additional `$` to your credentials if placed directly in the file, you also want to remove the double quotes from your password--those...

@kaleming congrats! I figured it was something small like that. Nice sleuthing.

You know what, @kaleming I set up a new swarm yesterday and had the exact same issue again--traefik always gave me 401 responses with the variable defined `USERNAME` and `PASSWORD`...

Yeah I'm curious what the issue with using the environment variables in the main example. I can't figure it out...

For completeness adding my commends from Slack here... We've lost the desired high-level API from my implementation in [#288](https://github.com/MolSSI/QCElemental/pull/288/files#diff-52bebb4dc9d926c9f9cd3f3ec3bfacbfd7d0f3b3bf1b17f1cb4103e8f05a8b5e). i.e., `Molecule.from_file("path_to_gdb.xyz")`. I think we should maintain that API before merging...

Cool! Thanks for the update :) I worry about the alternative case, i.e., end users see all the `.xyz` files in `gdb`, try to open them with `Molecule.from_file("path_to_gdb.xyz")` and see...

Also, I still see many more failures with the current code. Better than before, but I get 613 failures on the `gdb` dataset instead of 68. I don't think we've...