Code

Synchronise with Exscientia remote#307

Code

Merged

lohedges merged 19 commits intodevelOpenBioSim/biosimspace:develfrom sync_exscientiaOpenBioSim/biosimspace:sync_exscientiaCopy head branch name to clipboardJul 4, 2024

+379-135

Commits

Commits on Apr 18, 2024

• filter the warning for save free energy data (#42)

  xiki-tempula

  authored
  6778413

Commits on Apr 23, 2024

• Fix the issue where position restraint cannot coexist with ABFE restraint (#43)

  xiki-tempula

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  3280d55

Commits on Apr 26, 2024

• Make saveMetric more rubust (#44)

  xiki-tempula

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  b074d06

Commits on Apr 30, 2024

• Allow Trajectory correctly handle system generated from file (#45)

  xiki-tempula

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  61feddc

Commits on May 1, 2024

• Merge remote-tracking branch 'OpenBioSim/main' into feat_sync

  xiki-tempula

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  e12b2e8

• Use the new Sire

  xiki-tempula

  committed
  cf86a04

Commits on May 3, 2024

• Merge pull request #46 from Exscientia/feat_sync

  Show description for 73e0c8c
  xiki-tempula

  authored
  73e0c8c

Commits on May 7, 2024

• Backport fix from PR #281. [ci skip]

  lohedges

  committed
  a4664bc

• Merge pull request #286 from OpenBioSim/backport_281

  Show description for e565b26
  lohedges

  authored
  e565b26

Commits on May 8, 2024

• Merge remote-tracking branch 'OpenBioSim/main' into feat_traj

  xiki-tempula

  committed
  6b192f4

Commits on May 16, 2024

• Merge pull request #47 from Exscientia/feat_traj

  Show description for f688561
  xiki-tempula

  authored
  f688561

Commits on May 28, 2024

• Make different part of the saveMetric function optional (#48)

  xiki-tempula

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  70a195d

Commits on May 31, 2024

• Feat save metric (#49)

  xiki-tempula

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  86555d1

Commits on Jun 13, 2024

• Fix ABFE restraint written twice when there is no position restraint (#50)

  xiki-tempula

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  0d7cf23

Commits on Jun 19, 2024

• Fix charge perturbation for amber (#51)

  xiki-tempula

  authored
  9e7750b

Commits on Jul 2, 2024

• Allow AMBER process to run with decoupled system (#52)

  xiki-tempula

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  132c962

Commits on Jul 3, 2024

• Merge remote-tracking branch 'exscientia/devel' into sync_exscientia

  lohedges

  committed
  6b092d2

• Re-add platform specific skipif decorators that were removed.

  lohedges

  committed
  ce3c877

Commits on Jul 4, 2024

• Add missing skipif decorator.

  lohedges

  committed
  44e83d1