Improve thermal electronic

[nhew1994]

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[Copilot]

Pull request overview

This PR extends the thermal-electronic DOS ingestion workflow to support selecting explicit elec_* folders (as an alternative to selecting by volume), and updates tests/expected-results artifacts accordingly.

Changes:

• Add selected_folders (mutually exclusive with selected_volumes) to thermal-electronic data loading APIs.
• Propagate the new selection option through Configuration.process_thermal_electronic(...) and ThermalElectronicData.
• Extend unit tests (and the expected-results notebook) to cover folder selection and the mutual-exclusion error.

Reviewed changes

Copilot reviewed 5 out of 6 changed files in this pull request and generated 3 comments.

Show a summary per file

File	Description
tests/test_thermal_electronic_data/thermal_electronic_expected_results.ipynb	Refresh expected-results notebook (clear outputs, add examples for selected_folders + mutual exclusivity).
tests/test_thermal_electronic.py	Add test coverage for selected_folders and the mutual-exclusion error condition.
dfttk/thermal_electronic/thermal_electronic_data.py	Add selected_folders support to VASP input harvesting and propagate into thermal-electronic processing.
dfttk/thermal_electronic/thermal_electronic.py	Add selected_folders to read_total_electron_dos and adjust volume filtering behavior.
dfttk/configuration.py	Wire selected_folders / vasprun_name through the Configuration-level processing entrypoint.

Comments suppressed due to low confidence (1)

dfttk/thermal_electronic/thermal_electronic_data.py:196

• selected_folders is accepted but not validated against the detected elec_folders (or existence on disk). If a folder is misspelled/missing, the loop will fail later with FileNotFoundError when reading INCAR/KPOINTS/CONTCAR, which is harder to diagnose than a targeted ValueError. Consider validating selected_folders up front (and possibly enforcing the folder_prefix) and raising a clear error listing any missing folders.

        # Iterate over the requested folders; if none are provided, use all detected elec folders
        folders_to_process = natsorted(
            elec_folders if selected_folders is None else selected_folders
        )
        
        # Read the INCAR, KPOINTS, and structures for each electronic DOS folder
        for elec_folder in folders_to_process:
            incar_data = {}
            for key, name in zip(incar_keys, incar_names):
                incar_data[key] = Incar.from_file(
                    os.path.join(self.path, elec_folder, name)
                )

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