M3GNetSite describer; DIRECT samples smallest cells possible#596

Merged

shyuep merged 23 commits intomaterialsvirtuallab:masterfrom JiQi535:master

Mar 20, 2024

+579-208

Commits on Nov 8, 2023

direct sampling w.r.t. feature distance
JiQi535
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Merge branch 'master' of https://github.com/JiQi535/maml
JiQi535
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Merge branch 'master' of https://github.com/JiQi535/maml
JiQi535
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correct location to put argument to PCA
JiQi535
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Commits on Jan 27, 2024

adapt test
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M3GNetSite as an atomic featurizer
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add test for M3GNetSite and M3GNetStructrue describers
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increase test coverage for M3GNetSite describer
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correct concatenation of atom feature in different layers
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Commits on Jan 28, 2024

selection_criteria for stratified sampling, i.g., smallest, random, and center
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solve the tricky test error in MEGNet
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black, ruff, mypy
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black, ruff, crazy
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add describer_type
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correct figure legend in notebook
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black
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black
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correct typos
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pre-commit auto-fixes
pre-commit-ci[bot]
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test coverage
JiQi535
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Merge branch 'master' of https://github.com/JiQi535/maml
JiQi535
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pre-commit auto-fixes
pre-commit-ci[bot]
committed

Commits on Mar 18, 2024

Merge branch 'master' into master
JiQi535
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