Add TGMD runner for EQ21 outputs and support max_temp in TGMD.exec

[Azhi-ss]

Motivation

• Allow running TGMD separately from an EQ21step output folder without re-running the full workflow.
• Provide a configurable upper temperature cap for the TG density-search step so users can limit pre-density search heating.
• Expose Tg cooling schedule parameters via example scripts to make Tg runs more flexible and reproducible.

Description

• Add a new CLI script sample_script/tg_from_eq21.py that loads EQ21 outputs with helper.IO_Helper, loads the equilibrated structure, and runs tg.TGMD.exec with user-provided flags (--max-temp, --cooling-rate, --interval-temp, etc.).
• Update radonpy/sim/preset/tg.py to add the max_temp argument to TGMD.exec, initialize t_start/t_stop from temp and max_temp, clamp t_stop to max_temp, and emit informative utils.radon_print messages when max_temp conflicts with temp or is reached during density-search.
• Ensure the density-search loop sets result['tg_max_temp'] appropriately when the cap is reached or when the check passes, and continue to save pre-equilibration JSON/pickle/CSV state.
• Add sample_script/full_workflow_with_tg.py as an example demonstrating how to supply tg_max_temp and tg_cooling_rate in a full workflow.

Testing

• No automated CI or unit tests were executed for these changes.
• The added sample scripts were not run as part of automated tests and therefore no runtime validation was performed.
• Changes were limited to a new CLI script and internal TGMD.exec parameter handling to minimize impact on existing APIs.
• Static/format checks were not executed as part of this update.

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Codex Task

[chatgpt-codex-connector]

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[chatgpt-codex-connector]

Define tg_results before checking it

tg_results is referenced here before it is ever assigned; the first assignment happens later (tg_results = {} near the Tg calculation). In Python this raises a NameError, so the example script will crash before reaching the Tg computation or writing outputs whenever it hits this conditional. Initialize tg_results (e.g., {}) before this if or guard the block differently to avoid the runtime failure.

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