Code

Update to 7.8#50

Code

Merged

davidwaroquiers merged 12 commits intodevelopMatgenix/turbomoleio:developfrom update_to_7_8Matgenix/turbomoleio:update_to_7_8Copy head branch name to clipboardSep 12, 2024

+70,532-18,579

Commits

Commits on Sep 6, 2024

• Fix COSMO results parsing.

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  e06e234

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• Checked unit and integration tests. Updated reference files to 7.8.1.

  davidwaroquiers

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  eb0c81e

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• Fixed linting.

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• Changed documentation.

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Commits on Sep 10, 2024

• Fixed epsilon type in cosmo.

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• Fixed lowercase for solvents.

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• Updated reference files for integration tests.

  davidwaroquiers

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  33c2c21

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• Added test for bad solvent name.

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  92e24dc

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• Added test for cosmo predefined solvent.

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• Added deps for docs generation.

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• Updated documentation.

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  44607de

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• Fixed missing data file (added __init__.py in the directory).

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  77eca6e

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