Bugfix/espresso nscf kspacing

[nerdwarrior]

Summary of Changes

Added kspacing to espresso non_scf_job() calc_defaults to prevent crashes. Previously, nscf jobs (with no other k-point specification via **calc_kwargs) would fail to start without this addition.

N.B. An extra unit test failure is recorded by pytest tests/core/recipes/espresso_recipes/test_core.py with assert "kspacing" not in results["parameters"]. @Andrew-S-Rosen not sure if this should exist in the test in the first place, given that jobs crash without it.

Requirements

• My PR is focused on a single feature addition or bugfix.
• My PR has relevant, comprehensive unit tests.
• My PR is on a custom branch (i.e. is not named main).

Notes

• Before contributing for the first time, read the "Guidelines" section.
• If you are an external contributor, you will see a comment from @buildbot-princeton. This is solely for the maintainers.
• When your code is ready for review, ping one of the active maintainers.

[buildbot-princeton]

Can one of the admins verify this patch?

[Andrew-S-Rosen]

@nerdwarrior: Thank you very much for this PR! I agree that this is a logical change, and choosing kspacing: 0.033 seems consistent with the other recipes. Please feel free to update the test to update the kspacing check in that test. We should change it to check that the value is 0.033 per your update.

[Andrew-S-Rosen]

Thank you! Setting this to auto-merge now.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 98.86%. Comparing base (e757741) to head (2598658).

Additional details and impacted files

@@           Coverage Diff           @@
##             main    #2330   +/-   ##
=======================================
  Coverage   98.86%   98.86%           
=======================================
  Files          85       85           
  Lines        3533     3533           
=======================================
  Hits         3493     3493           
  Misses         40       40           

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.