Code

Remove dependence on parmed#27

Code

Merged

SimonBoothroyd merged 27 commits intomainPsivant/femto:mainfrom sb/replace-parmedPsivant/femto:sb/replace-parmedCopy head branch name to clipboardDec 12, 2024

+6,695-4,359

Commits

Commits on Nov 29, 2024

• Add custom Topology

  SimonBoothroyd

  committed
  8834e75

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• replace dataclasses with normal classes

  SimonBoothroyd

  committed
  c968543

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• add deprecated

  SimonBoothroyd

  committed
  5574c87

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Commits on Nov 30, 2024

• Remove dependence on parmed

  SimonBoothroyd

  committed
  1374613

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• test fixing and API cleaning

  SimonBoothroyd

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  010564e

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• finish fixing septop tests

  SimonBoothroyd

  committed
  2e9be99

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• fix septop solvent padding

  SimonBoothroyd

  committed
  c0f0d66

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Commits on Dec 1, 2024

• fix lig FF not passed

  SimonBoothroyd

  committed
  a84dccf

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• fix boresch restraint order

  SimonBoothroyd

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  d57ae6f

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• expand ion select, fix multiple or, fix some atm tests

  SimonBoothroyd

  committed
  44c8897

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• fix ATM tests

  SimonBoothroyd

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  e4bd4c4

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• add back support for .parm7 files

  SimonBoothroyd

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  f6d25ba

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• update docs

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  cd061ae

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• update docs

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  2c9dd26

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Commits on Dec 3, 2024

• fix add v-site and topology atom names

  SimonBoothroyd

  committed
  2a21cf7

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• fix restraint order

  SimonBoothroyd

  committed
  e61c218

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• use cubic box for septop soln phase

  SimonBoothroyd

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  07b1d85

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Commits on Dec 4, 2024

• cleanup prepare / setup configs

  SimonBoothroyd

  committed
  89d5a12

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• fix tests

  SimonBoothroyd

  committed
  2dbc9e2

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• use mdtop

  SimonBoothroyd

  committed
  00bb24d

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Commits on Dec 5, 2024

• add migration guide

  SimonBoothroyd

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  e796ee8

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Commits on Dec 6, 2024

• fix doc typos

  SimonBoothroyd

  committed
  3a9701d

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• add option to scale both angle k in septop

  SimonBoothroyd

  committed
  a472f14

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• docstring cleanup

  SimonBoothroyd

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  e81b67b

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• docstring cleanup

  SimonBoothroyd

  committed
  b58a55b

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Commits on Dec 9, 2024

• fix ATM cavity selection

  SimonBoothroyd

  committed
  8278481

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• condense atm cavity selection

  SimonBoothroyd

  committed
  3715ff8

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