CI for NWChem

[loriab]

closes #211

Description

try ubuntu's nwchem package, as recc by #211

Changelog description

• Adds CI testing of NWChem 6.6 through Ubuntu xenial pkg

Questions

• networkx is req'd for the NWChem interface for all but energies to align arrays, but at present it's only an optional requirement for qcel. There's a nice "install me" message, but in production users would probably like to know to install the pkg before the QC job, not after. But I'm hesitant to put the check in def found because if ppl are only looking at the boolean, it'd be unintuitive for which nwchem to be present but nwchem harness not be available. Where to address this? require networkx? or have a distinction btwn nwchem-found and nwchem-ready?
• combine this CI lane with another?

Status

• Code base linted
• Ready to go

[codecov]

Codecov Report

Merging #212 into master will decrease coverage by 0.01%.
The diff coverage is n/a.

[dgasmith]

Awesome :)

FYI @WardLT

[dgasmith]

We have a similar issue with the Orca interface where CCLib may be required. Should found be more complex where you can say something like found(binary_only=True)? Seems awkward however.

[dgasmith]

Maybe the codecov yaml isn't updated until a merge which is why we do not see a spike.

Please merge if you wish.

[loriab]

maybe something like the below for when main QC present but non-QC component missing.

>>> Program information
Available programs:
dftd3 v3.2.1
mp2d v1.1

Incomplete programs (see devtools/conda-envs for install help):
nwchem -- needs networkx
orca -- needs cclib

Other supported programs:
cfour entos gamess molpro mopac nwchem openmm psi4 qchem rdkit terachem torchani turbomole