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Refactor the functions Module#171

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andthum merged 8 commits intomainfrom
ref/src/mdtools/functions
Jun 30, 2023
Merged

Refactor the functions Module#171
andthum merged 8 commits intomainfrom
ref/src/mdtools/functions

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@andthum andthum commented Jun 30, 2023

Refactor the functions Module

Type of change

  • Change of core package.
  • Change of scripts.
  • Bug fix.
  • New feature.
  • Code refactoring.
  • Dependency update.
  • Documentation update.
  • Maintenance.
  • Other: Description.
  • Non-breaking (backward-compatible) change.
  • Breaking (non-backward-compatible) change.

Proposed changes

Breaking changes

  • Rename the function mdtools.functions.g to mdtools.functions.line.
  • Rename the function mdtools.functions.g_inverse to mdtools.functions.line_inv.

New features

  • Function mdtools.functions.fit_exp_decay_log: Allow to parse keyword arguments to the underlying function scipy.optimize.curve_fit.
  • Function mdtools.functions.fit_kww: Allow to parse keyword arguments to the underlying function scipy.optimize.curve_fit.

Documentation updates

  • Update and format all docstrings and the source code in the module mdtools.functions.
  • Add the module mdtools.functions to the official MDTools documentation.

PR checklist

  • I followed the guidelines in the Developer's guide.
  • New/changed code is properly tested.
  • New/changed code is properly documented.
  • The CI workflow is passing.

@github-actions github-actions bot added breaking Breaking changes documentation Improvements or additions to documentation major-core Breaking change in the core package refactoring Code refactoring labels Jun 30, 2023
@andthum andthum force-pushed the ref/src/mdtools/functions branch from 1af4579 to 3903ada Compare June 30, 2023 14:21
andthum added 8 commits June 30, 2023 16:26
Rename the function `mdtools.functions.g` to `mdtools.functions.line`.
Rename the function `mdtools.functions.g_inverse` to
`mdtools.functions.line_inv`.
Allow to parse keyword arguments to `scipy.optimize.curve_fit`.
Allow to parse keyword arguments to `scipy.optimize.curve_fit`.
@andthum andthum force-pushed the ref/src/mdtools/functions branch from 3903ada to 47a2311 Compare June 30, 2023 14:26
@andthum andthum merged commit cf2bd98 into main Jun 30, 2023
@andthum andthum deleted the ref/src/mdtools/functions branch June 30, 2023 14:45
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