Nexus: enable driving spinor workflows

[jtkrogel]

Proposed changes

Support generation of spinor inputs and driving of spinor workflows, including passing of u-u term from optimized collinear Jastrows. Orbitals currently handled at the level of existing hdf5 keyword (orbitals_h5). Full support for convertpw2qmc to be added later.

What type(s) of changes does this code introduce?

• New feature

Does this introduce a breaking change?

• No

What systems has this change been tested on?

Workstation

[prckent]

Would like to merge but ntest_nexus_qmcpack_simulation is failing

[camelto2]

I made a PR into Jaron's branch that fixes the failing unit test. It would be nice to have to merged before next weeks workshop because I would like to use this capability in the SOC tutorial

[prckent]

@camelto2 If Jaron is busy, just push the fix here. Jaron will have to merge your PR into his branch for it to show up here.

We can only merge PRs that don't break the CI tests, otherwise the CI tests will be broken for everyone else. Once the CI passes this will be merged.

[camelto2]

Hold off on this for now. Trying to actually use this in nexus and running into some issues. Will sort it out shortly

[camelto2]

Hold off on this for now. Trying to actually use this in nexus and running into some issues. Will sort it out shortly

I think it is good to go now. I'm able to run successful, uninterrupted workflows using this now

[prckent]

Approved subject to CI.

( #4854 is queued up first )

[ye-luo]

Test this please