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Transformed cube (#15)#96

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Commits on May 29, 2020

• Add coordinate promolecular transformation (theochem#15)

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• Add promol cubic class and grid transform (theochem#15)

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• Add promolecular density evaluation (theochem#15)

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• Add integration method to promol transform (theochem#15)

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• Add docs to promolecular grid transform (theochem#15)

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• Fix black complaints

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Commits on May 31, 2020

• Fix integration method for promol transform (theochem#15)

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Commits on Jun 12, 2020

• Add tests to promolecular grid transformation

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• Add jacobian and steepest ascent to promol transf

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• Fix black issue

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Commits on Jun 17, 2020

• Add promolecular density dataclass

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• Add docs to _root_equation for promol transform

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• Remove helper function in inverse_coordinate

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• Change stepsize to number of points for input

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• Add mask to small/nan values for integrate promol

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• Rename coords to indices

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• Add dynamic bracketing method to root eqn

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Commits on Jun 20, 2020

• Add cubic grid support for protransform

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• Change default [0, 1] to [-1, 1] for Promolecular

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Commits on Jun 21, 2020

• Add integration test for promolecular transform

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Commits on Jun 26, 2020

• Add Hessian and tests promolecular

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Commits on Jul 6, 2020

• Add hessian and interpolation to grid transform

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• Add test for hessian and interpolation promol

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Commits on Jul 7, 2020

• Add documentation to Promolecular

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Commits on Aug 5, 2020

• Update setup.py to use dataclass in 3.6

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• Update integrand doc in promol

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• Add parameter to doc of interpolation

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Commits on May 12, 2023

• Merge branch 'master' of https://github.com/Ali-Tehrani/grid into transformed_cube

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Commits on May 15, 2023

• Rename interpolation

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• Group pytest parameterize test in protrans

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• Generalize Promol For HyperRectangle class

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• Remove doc in protransform test

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• Change np.nan to infinity

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• Fix interpolate in cubic to not include boundary

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Commits on May 16, 2023

• Add grid_pts option to interpolate

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• Fix interpolate in cubic with log is vectorized

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• Add cut-off for promolecular transform

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• Add lower and upper bound to promolecular

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• Update interpolation in promolecular transform

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• Add error raise if couldn't solve for inverse

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• Remove requirement for boundary in promoltransf

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• Update interpolation tests in promol transf

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• Merge branch 'master' into transformed_cube

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• Remove TODO in promol transform

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• Merge branch 'transformed_cube' of https://github.com/Ali-Tehrani/grid into transformed_cube

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