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exalearn / fast-finetuned-forcefields
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main: 90%

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LAST BUILD BRANCH: eval-models
DEFAULT BRANCH: main
Repo Added 01 Mar 2023 01:33PM UTC
Files 23
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  • add_cov
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  • calc_cuda
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  • finetune
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WardLT
Update training scripts

984 of 1099 relevant lines covered (89.54%)

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1099 RELEVANT LINES 984 COVERED LINES
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Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
5870028909 eval-models Update training scripts push 15 Aug 2023 05:55PM UTC WardLT github pending completion  
5868236526 eval-models Compare the against WDBase push 15 Aug 2023 02:43PM UTC WardLT github pending completion  
5867624077 main Fine-tune models using MP2 data (#38) * Switch to using Perlmutter, small basis set pretasks * Add notebooks to start fine-tuning on MP2 * Go back to dft guesses, update plots * Add notebooks for comparing different pre-trained models ... push 15 Aug 2023 01:42PM UTC web-flow github pending completion  
5867630027 main Initial work on forcefields for MOFs (#39) * Put in the READMEs * Script for running optimization tests on Polaris * Relax lattice constants too * Add notebooks for evaluating scaling * Add the figure files * Add convergence notebo... push 15 Aug 2023 01:38PM UTC web-flow github pending completion  
5867582889 mp2_finetune Merge branch 'main' into mp2_finetune push 15 Aug 2023 01:35PM UTC web-flow github pending completion  
5867567166 mp2_finetune Test training with only MP2 data push 15 Aug 2023 01:34PM UTC WardLT github pending completion  
5754815183 mofs Add in the one-off-tests push 03 Aug 2023 07:30PM UTC WardLT github pending completion  
5753955829 mofs Tune different XC functionals push 03 Aug 2023 05:50PM UTC WardLT github pending completion  
5743987063 mofs Add a MCTBP sampling application push 02 Aug 2023 09:42PM UTC WardLT github pending completion  
5742395466 mofs Draw initial population for structure optimization push 02 Aug 2023 06:29PM UTC WardLT github pending completion  
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