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Additional tests#192

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ralf-meyer merged 21 commits intomasterhjkgrp/molSimplify:masterfrom additional_testshjkgrp/molSimplify:additional_testsCopy head branch name to clipboardFeb 26, 2024

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Commits on Nov 11, 2023

• Add test for cli

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• Add io tests

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• Add geometry tests

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• Add test for deprecated ligand assign

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• Add tests for ligand class

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• Switch report comparison to proper helper function

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Commits on Dec 15, 2023

• Removed duplicate file

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Commits on Dec 16, 2023

• Merge remote-tracking branch 'origin/HEAD' into additional_tests

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• Add test cases for MOF_descriptors

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Commits on Dec 17, 2023

• Remove checkpoint file

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• Move pymatgen import to get_primitive() function

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• Added more type hints

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• Convert .cif files to primitive unit cell

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• Add references for the MOF csv files

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• Remove unnecessay code

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Commits on Dec 18, 2023

• Replace df.append with pd.concat

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Commits on Dec 19, 2023

• Remove dead code

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Commits on Dec 20, 2023

• Add test case for MOFs from Aditya's JACS paper

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Commits on Feb 26, 2024

• Add failing test cases as commented lines

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• Squashed commit of the following:

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• Merge branch 'master' into additional_tests

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