Code

Add entropy and enthalpy#406

Code

Merged

xiki-tempula merged 15 commits intoalchemistry:masteralchemistry/alchemlyb:masterfrom jaclark5:issue_entropy_enthalpyjaclark5/alchemlyb:issue_entropy_enthalpyCopy head branch name to clipboardNov 14, 2024

+111-14

Commits

Commits on Sep 18, 2024

• Add enthalpy and entropy calculations

  jaclark5

  committed
  8b5820b

Commits on Sep 19, 2024

• Add enthalpy and entropy calculations

  jaclark5

  committed
  37d6a17

• Merge branch 'master' into issue_entropy_enthalpy

  jaclark5

  committed
  f8668ee

• Update tests for coverage

  jaclark5

  committed
  f8de2d8

• black

  jaclark5

  committed
  ec3d7d8

• Add bootstrapping to BAR().fit(use_mbar=True) and adapt tests for code coverage

  jaclark5

  committed
  214bbfe

• Update CHANGES

  jaclark5

  committed
  ffd7080

• Update get_group syntax

  jaclark5

  committed
  5574c3b

• Update method default in bar when use_mbar==True

  jaclark5

  committed
  5e1a393

Commits on Nov 12, 2024

• Merge branch 'master' into issue_entropy_enthalpy

  jaclark5

  committed
  bef7d06

• Remove enthalpy/entropy for BAR

  jaclark5

  committed
  74b8341

Commits on Nov 13, 2024

• Address review comments

  jaclark5

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  eb2fa34

• Update docstrings for units.py for the case of entropy values

  jaclark5

  committed
  f312b6d

• Update entropy attribute name from delta_s to delta_sT

  jaclark5

  committed
  d8850fd

Commits on Nov 14, 2024

• Undo irrelevant addition

  jaclark5

  committed
  d4dbeb0