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Fix gpi diff 1#18

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Gabriel-Bottrill wants to merge 9 commits intorc-0.3QSAR-UBC/ionizer:rc-0.3from fix_GPI_diff_1QSAR-UBC/ionizer:fix_GPI_diff_1Copy head branch name to clipboard

+140-1

Commits

Commits on May 16, 2024

• Fixed differentiation for all interfaces, added generator. Also, added tests for differentiation

  Gabriel-Bottrill

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  1ee164f

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• reformatted tests

  Gabriel-Bottrill

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  79ee67e

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• Reformatted black with l=100

  Gabriel-Bottrill

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• Removed match statement as it is not supported by Python 3.9

  Gabriel-Bottrill

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  dfe05aa

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• Reformatted tests with new black version

  Gabriel-Bottrill

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  85bc564

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• Seperated tests into interfaces

  Gabriel-Bottrill

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  1abaf20

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Commits on Jun 4, 2024

• Made a branch that fixes GPI grad, but leaves out all interface testing.

  Gabriel-Bottrill

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  2da06fb

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• Added documentation for using adjoint differentiation, Removed interfaces from tests.

  Gabriel-Bottrill

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  8ce77f2

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• removed adjoint fixed broken tests

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