train_alignn.py add wandb tracking and avoid POSCARs on disk
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janosh
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enhancement
submodule not actually needed
janosh
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Jul 11, 2023
* train_alignn.py add wandb tracking and refactor to not need POSCARs on disk * remove debug line * bump elementari * NERSC tweaks * fix test_slurm * git rm paper (git submodule not actually needed)
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Yep, the script works here! |
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Perfect! Thanks for confirming. |
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This is a similar refactor of
models/alignn/train_alignn.pyusingpymatgen.io.jarvis.JarvisAtomsAdaptorto avoid the need to export MP/WBM structures to POSCAR as 20f76dd was formodels/alignn/test_alignn.py.It also adds
wandbtracking.@pbenner If you have time (no pressure) let me know if this script is running for you. It requires minor changes in usnistgov/alignn#124 to run.