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Refresh Python and TensorFlow compatibility and documentation - #106
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yury-lysogorskiy merged 2 commits intoOct 30, 2026
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Update the modern pacemaker branch for current Python and TensorFlow environments. Fix NumPy scalar conversion in its metrics code, point fitting CI at current GRACE TensorPotential, and configure Python 3.10–3.13 against TensorFlow 2.20/2.21 while retaining Python 3.9 with TensorFlow 2.20.
The installation guide now describes the current PACE compatibility backend and Python 3.12. Add a GPU validation tool that refuses CPU fallback for fitting energies, forces, and gradients. Repair internal documentation links and navigation, constrain the documentation tool versions, and require warning-free Read the Docs builds.
Validation: 294 pacemaker tests passed on Python 3.12.15 / TensorFlow 2.21.0 / NumPy 2.5.4; both full Cu–I and Ethanol CLI workflows passed. All nine fitting tests passed on both an NVIDIA H200 NVL and an A100 80 GB PCIe, with 185 fitting calls verified on GPU:0 on each machine.
mkdocs build --strictpassed, and a check of rendered article links found no broken local anchors.Backend PR #43 is merged as
9ccb9090f53292a836cbbc3de4cadcae54c7ce1a. Compatibility CI now pins that commit, uses the validated CPU thread limits, and prints installed versions before testing. This PR targetsfeature/build-speedup; promoting that larger pre-existing branch to master is a separate review. Public Read the Docs/en/latest/follows master and needs a successful rebuild after the documentation changes reach that branch.Merged backend dependency: ICAMS/grace-tensorpotential#43.
Remote CI on
f12a1b1: all nine configured Python/TensorFlow combinations passed the complete test suite and both CLI integration workflows. Wheel and source-distribution checks also passed. Compatibility run: https://github.com/ICAMS/python-ace/actions/runs/40967161238.