espresso and thermoelectric features#1
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- Add proper EspressoProfile setup in core.py with working QE script patterns - Fix bandgap example OutputReference issues using deepcopy approach - Update ZT calculation to show actual workflow execution errors - Remove simulation fallbacks per user feedback - workflows now show real failures - Configure ASE calculator with explicit input_data structure - Add ASE configuration setup for Quantum ESPRESSO integration 🤖 Generated with [Claude Code](https://claude.ai/code) Co-Authored-By: Claude <noreply@anthropic.com>
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Summary
Include a summary of major changes in bullet points:
Additional dependencies introduced (if any)
significantly useful functionality is perfectly fine, adding ones that add trivial
functionality, e.g., to use one single easily implementable function, is frowned upon.
Justify why that dependency is needed. Especially frowned upon are circular dependencies.
TODO (if any)
If this is a work-in-progress, write something about what else needs to be done.
Checklist
Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request
title.
Before a pull request can be merged, the following items must be checked:
The easiest way to handle this is to run the following in the correct sequence on
your local machine. Start with running
ruffandruff formaton your new code. This willautomatically reformat your code to PEP8 conventions and fix many linting issues.
Run ruff on your code.
type check your code.
Note that the CI system will run all the above checks. But it will be much more
efficient if you already fix most errors prior to submitting the PR. It is highly
recommended that you use the pre-commit hook provided in the repository. Simply run
pre-commit installand a check will be run prior to allowing commits.