Eric Berquist

No, but you might want to talk to @susilehtola: http://ccl.net/cgi-bin/ccl/message-new?2021+12+29+001

Poke for this and #81 (they should be considered together). Without it, we effectively cannot use this repo as a package.

Without specifying `package_data`, this works fine with `pip` in an old-style venv, but not in a conda env, still using `pip`. It seems independent of `setuptools` version.

I cannot figure out why this is passing in GHA but not locally for me, even inside of different Docker containers.

My questions are: - What is the distinction between properties and procedures? Is a property something calculated _ab inito_, and a procedure something _derived_ from a property? - What about...

Don't forget that one of the most voted-on points was "aim for novice programmer". Related to https://github.com/MolSSI/QC_JSON_Schema/issues/39, I think introducing complexity that requires checking value type (is `orbitals` a bool,...

I just encountered some momentary confusion regarding units comparing some old and new Psi4 output due to https://github.com/psi4/psi4/pull/1800/files#diff-3abbb4f37a59cc2e6cfbff3f4cb73b312dfd94044a19f38b00bf7ae140db13e7L90, and saw that QCSchema doesn't have units yet. I know that units...

Just a couple of comments before reading the actual changes. Regarding the initial PR text: > While it's a given that arrays shall be stored flat and units shall be...

> As far as I understood this repo is output from QCElemental rather than a standalone project which is implemented in QCElemental, right? Implementing this in QCElemental would therefore be...

For others who were wondering how to run this quickly: ``` bash #!/bin/bash stub=${1%.*} cat