Lori A. Burns

Hopefully soon, `AtomicInput.model.basis` will be able to take a string (e.g., `'cc-pvdz'`) or a whole `BasisSet` object like BSE would define. None of the harnesses are prepared to accept the...

program options beyond flat plain-old-data

14

At some point QCEngine will have to confront what options look like in non psi4/cfour/qchem-like programs. For example, ``` dft direct ... end ``` is nwchem for boolean direct algorithm...

efp: start pylibefp interface

1

- [ ] this one test passes but not ready for merging

two items for a standardization pass: * (A) insofar as programs allow, should we standardize on a filename in qcng? e.g., qcengine_job.[in|out|inp|nw|mop] so it's clearer what are placeholders vs. runtime...

remove or patch geoip2 tests

1

**Describe the bug** Non-urgent reminder issue that a couple geoip2 tests off `next` are probably missing their base data. Run from a `pip install -e`'d qcf repo with `geoip2` present...

test PR

1

## Description ## Changelog description ## Status - [ ] Code base linted - [ ] Ready to go

pydantic model docs, objects.inv, aftermath removing qcel autodoc

1

## Description ## Changelog description - [x] remove use of qcel autodoc and `__base_doc__` in qcf code that were removed in MolSSI/QCElemental#289 - [x] add use of https://github.com/mansenfranzen/autodoc_pydantic by replacing...

Update git protocol

1

## Description GHA throws errors on pip `git+git` specs now since they've retired some form of authentication. Changing git to https fixes things. ## Status - [ ] Code base...

add thread and ternary plots

4

## Description **DON'T MERGE** as this is only rewrites of matplotlib routines that function on data. Presently *no* integration with QCA. ## Todos - [x] plotly threads plot - [x]...

conda-forge package?

6

Hi, A while ago (https://github.com/quantumlib/OpenFermion/pull/376#pullrequestreview-131830920) you preferred conda packages of openfermion to remain on the psi4 channel. That's worked nicely so far through v0.11. I just finished packaging v1.0 and...