GRACE-1L/2L-OAM models #202
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- fix outdated phonondb_pbe_103_structures URL in data-files.yml - simplify file path handling in hpc.py and test_hpc.py
- rename grace2l-r6.yml to grace-2L-mptrj.yml - rename GRACE-(1|2)L-OAM model YAML files to grace-(1|2)l-oam.yml - update Model enum in data.py to include new GRACE model paths
- with argparse for passing models, symprec values to analyze and debug mode - Add example usage in script docstring
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thanks for the new models! impressive performance! 👍 this PR is almost ready to go. need to figure out an issue that snuck in while adding multiprocessing to |
- uses ProcessPoolExecutor - add CLI option for specifying number of worker processes - improve logging and progress tracking
- add figshare pred_file_url for geo_opt, discovery and kappa_103 in grace-1L-oam.yml and grace-2L-oam.yml
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These models were pre-trained on OMat24 and then finetuned on sAlex+MPTraj
prediction artifacts are shared at https://ruhr-uni-bochum.sciebo.de/s/Kl4n9TMnw1JjmOd