Code

Default Grid Assesment#210

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FarnazH merged 25 commits intotheochem:mastertheochem/grid:masterfrom Ali-Tehrani:grid_assesment_defaultAli-Tehrani/grid:grid_assesment_defaultCopy head branch name to clipboardJan 5, 2024

Commits

Commits on Jan 4, 2024

• Add default PowerRTransform params to utils

  Ali-Tehrani

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  0b0851b

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• Add default rgrid to from_preset in atomgrid

  Ali-Tehrani

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  2e9f063

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• Fix that default rgrid is in angstorm

  Ali-Tehrani

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  b6524e7

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• Add helper function to generate default rgrid

  Ali-Tehrani

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  d270839

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• Add default rgrid to from_preset in molgrid

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  Ali-Tehrani

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  61742b1

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• Add default rgrid to mol from_size and from_pruned

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  Ali-Tehrani

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  04688cf

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• Fix bug in atomgrid with default rgrid

  Ali-Tehrani

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  9ade1d2

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• Decrease accuracy of ode test

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  Ali-Tehrani

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  0319c43

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• Fix def rgrid in molgrid and add tests

  Ali-Tehrani

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• [pre-commit.ci] auto fixes from pre-commit.com hooks

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• Fix linters issue

  Ali-Tehrani

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  c4d3459

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• Change random test so that it passes in ode

  Ali-Tehrani

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  67470d6

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• Add aim_weights default for Molgrid.from_preset

  Ali-Tehrani

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  530fd8e

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• Add default aim_weights to MolGrid.from_size

  Ali-Tehrani

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• Add default aim_weights to MolGrid.from_pruned

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• [pre-commit.ci] auto fixes from pre-commit.com hooks

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• Fix ruff linter

  Ali-Tehrani

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  543d455

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• Clarification on converting A^o to a.u.

  Ali-Tehrani

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• Remove *_ from MolGrid.from_preset

  Ali-Tehrani

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• Fix improt for scipy.constants

  Ali-Tehrani

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• Remove * from AtomicGrid class

  FarnazH

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Commits on Jan 5, 2024

• Add angstrom scipy conversion

  Ali-Tehrani

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  0b405c5

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• Remove sub-test where ode doesn't converge

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• Fix ruff linter

  Ali-Tehrani

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  3dc9a72

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• Define ang2bohr conversion factor

  FarnazH

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  078a98e

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