Adding thermal conductivity benchmark kSRME#692
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- Add app_thermal_conductivity.py Dash sub-app - Replace unicode κ with k in docstrings/labels for encoding safety - Sort DataFrames by index before metric computation for determinism - Fix output filename: figure_conductivity -> figure_thermal_conductivity - Add OC157 dvc.yaml, update uv.lock, add CLAUDE.md Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01S7VGFQPPbiFQsxbHa1yKbu
ElliottKasoar
added
the
new benchmark
| metrics : dict[str, dict] | ||
| Metric names and values for all models. | ||
| """ | ||
| write_struct_info(data_path=STRUCTURE_FILE, out_path=OUT_PATH) |
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Is there a reason to use this rather than get_struct_info, which also has a write info option?
This would save reading STRUCTURE_FILE an additional two times as part of get_system_names and get_system_ids.
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Thanks for this, @bpota! We'll try to take a detailed look as soon as we can. Regarding the data, if you want us to upload it to the S3 bucket, you can share the data with me or @joehart2001 in whatever way is easiest (here/OneDrive/Dropbox/email/Slack) and we can upload it for you. |
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I think a good way to do the fast only and full tests would be to:
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Summary
Adding k_SRME thermal conductivity benchmark.
Adding an adapted version of the Matbench-Discovery thermal conductivity script, with a FAST option to run a lower mesh and speed up the phono3py runtime, and reference data generation script. Please let me know where I could upload/send the computed reference data. The app seems to work except the plots, but the PR can have some other bugs too.
Linked issue
Resolves #92
Progress
Testing
No models have been tested within ml-peg. Please let me know what is the best way to arrange this. Prediction files should be compatible with Matbench-Discovery for convenience.
New decorators/callbacks
Not yet.