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[WIP] Move to new calculator API#517

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SamTov wants to merge 26 commits intomainzincware/MDSuite:mainfrom SamTov_Calculator_data_movezincware/MDSuite:SamTov_Calculator_data_moveCopy head branch name to clipboard

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Commits

Commits on Apr 13, 2022

• example calculator use

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• get new api working for project

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Commits on May 31, 2022

• update

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Commits on Jun 3, 2022

• update data saving

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Commits on Jun 14, 2022

• correct indexing for the value selection in GK

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• test IC and update tests for new data

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Commits on Jun 21, 2022

• fix data availability checks

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• move data checking to parent class

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Commits on Jun 22, 2022

• resolve data return.

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• move most of SQL checking to experiment class.

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• try to debug

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Commits on Jun 23, 2022

• Merge remote-tracking branch 'origin/SamTov_Calculator_data_move' into SamTov_Calculator_data_move

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Commits on Jun 24, 2022

• Identify issue with data loading and fix.

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• fix test

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• Merge remote-tracking branch 'origin/SamTov_IC_Patch' into SamTov_Calculator_data_move

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• fix plotting and move out of calculator

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• remove args dataclass

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• move ADF code over to new API

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• update RDF and coordination numbers

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Commits on Jun 26, 2022

• move rdf stuff to new api

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Commits on Jun 27, 2022

• Check KB and POMF tests

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Commits on Jul 4, 2022

• update doc string

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• more updates

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• Merge branch 'main' into SamTov_Calculator_data_move

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Commits on Jul 5, 2022

• Merge branch 'SamTov_Calculator_data_move' of https://github.com/zincware/MDSuite into SamTov_Calculator_data_move

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Commits on Aug 8, 2022

• update unnavailable calcs.

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