feat: add workflow for BTE thermal conductivity#151
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yanghan234 merged 7 commits intomainfrom Apr 22, 2026
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Co-authored-by: v-yuzhu1 <v-yuzhu1@microsoft.com> Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
- device -> available_device (parametrized across all devices) - mattersim_calc -> mattersim_calc_best_device - _available_devices -> available_devices (public) Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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Summary
Adds a BTE (Boltzmann Transport Equation) workflow for computing lattice thermal conductivity using MatterSim force fields. Addresses #135.
This incorporates the work from #117 by @ZeHeru (v-yuzhu1), cherry-picked onto the latest main branch since we could not push to the contributor's fork directly.
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