fix: ELEMENTAL_TE_SOURCE was never applied to the submitted job

[VsevolodX]

Problem

formation_energy.ipynb's ELEMENTAL_TE_SOURCE parameter (cell 1.3) was only ever used in cell 4.2's client-side preview print. formation_workflow -- the object actually passed to create_job -- was never patched with it, so the Resolve Total Energies for Elemental Materials subworkflow always ran with its standata-hardcoded 'public' value on the cluster, regardless of what the notebook parameter said. Preview and reality could silently disagree.

This was the source of intermittent formation_energy Cypress failures: public scope picks whichever account's total_energy for the same elemental structure currently has the highest recorded precision. Different accounts' default (unpinned) Total Energy jobs land on different auto-selected precision for the identical structure, so which one "wins" can permanently shift as new candidates enter the shared properties pool over time.

Fix

Patch the workflow's own assign-source-of-te-for-an-element unit right after the workflow object is created, mirroring how SCF_KGRID already patches pw_scf.

Verification

Confirmed locally end-to-end (local backend + a temporary Netlify preview of this branch): with this fix, plus pinning the elemental Si/Ge Total Energy jobs to an explicit k-grid in the Cypress test (a separate, already-existing gap in the test's Background), formation_energy for SiGe now resolves deterministically to 1.3642469947276368 eV/atom -- matching the original calibration -- across repeated runs.

Summary by CodeRabbit

• Bug Fixes
  • Formation Energy workflows now use the selected elemental energy source when resolving elemental total energies at runtime.
  • Updated workflow configuration sequencing to ensure reliable execution.

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ℹ️ Recent review info

⚙️ Run configuration

Configuration used: defaults

Review profile: CHILL

Plan: Pro Plus

Run ID: 5fcec5b2-7ab5-491c-b6fd-d57f95e13bf0

📥 Commits

Reviewing files that changed from the base of the PR and between fd8fc52 and 300f11f.

📒 Files selected for processing (1)

• other/materials_designer/workflows/formation_energy.ipynb

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📝 Walkthrough

Walkthrough

The Formation Energy notebook now applies ELEMENTAL_TE_SOURCE when resolving elemental total energies before workflow submission. Subsequent notebook cell IDs were incremented. Other cell contents and execution behavior remain unchanged.

Changes

Formation Energy workflow

Layer / File(s)	Summary
Runtime source configuration and notebook sequencing other/materials_designer/workflows/formation_energy.ipynb	The workflow configuration sets the elemental total-energy source from ELEMENTAL_TE_SOURCE before saving and submitting. Later cell IDs were incremented without changing their contents or execution behavior.

Estimated code review effort: 2 (Simple) | ~10 minutes

Possibly related PRs

• mat3ra/api-examples#343: Modifies the same Formation Energy notebook and adds runtime handling for ELEMENTAL_TE_SOURCE.
• mat3ra/api-examples#352: Modifies elemental total-energy resolution and source-variable handling in the Formation Energy workflow.

Suggested reviewers: timurbazhirov

🚥 Pre-merge checks | ✅ 5

✅ Passed checks (5 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title clearly identifies the main fix: applying ELEMENTAL_TE_SOURCE to the submitted job.
Docstring Coverage	✅ Passed	No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.
Linked Issues check	✅ Passed	Check skipped because no linked issues were found for this pull request.
Out of Scope Changes check	✅ Passed	Check skipped because no linked issues were found for this pull request.

✨ Finishing Touches

🧪 Generate unit tests (beta)

• Create PR with unit tests
• Commit unit tests in branch fix/formation-energy-te-source

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