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Batch evaluation#233

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M-R-Schaefer merged 30 commits intodevapax-hub/apax:devfrom batch_evalapax-hub/apax:batch_evalCopy head branch name to clipboardFeb 28, 2024

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Commits on Jan 20, 2024

• sketch of batch eval

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Commits on Feb 26, 2024

• Merge branch 'dev' into batch_eval

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• implemented eval loop

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• Merge branch 'nl_gas_fix' into batch_eval

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• added uncertaintties to ASE all properties

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• completed batch_eval

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• added h5 to gitignore

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• linting

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• adde docstrings, type hints. Always check for num strucutres in batch.

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• split atoms to arrays into functions for inputs and labels respectively

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• made dataset from dicts independent of the number of spllied dicts

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• allow for datasets without labels

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• Merge branch 'batch_eval' of https://github.com/apax-hub/apax into batch_eval

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Commits on Feb 27, 2024

• made option to read labels explicit

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• attach external labels directly to atoms, removed RawDataset

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• made shape of additional labels something to be specified in the input file.

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• Merge branch 'batch_eval' of https://github.com/apax-hub/apax into batch_eval

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• updated import paths in tests

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• fixed tests

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• Merge branch 'batch_eval' of https://github.com/apax-hub/apax into batch_eval

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• Merge branch 'dev' into batch_eval

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• linting

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• added additional property options to config

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