Code

Synchronise with Exscientia remote#356

Code

Merged

lohedges merged 22 commits intodevelOpenBioSim/biosimspace:develfrom sync_exscientiaOpenBioSim/biosimspace:sync_exscientiaCopy head branch name to clipboardOct 24, 2024

+113-12

Commits

Commits on Jul 10, 2024

• Backport fix from PR #310. [ci skip]

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  4194ffa

• Merge pull request #311 from OpenBioSim/backport_310

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  authored
  2789809

Commits on Jul 17, 2024

• Backport fixes from PR #313. [ci skip]

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  committed
  9acedaa

Commits on Jul 19, 2024

• Merge pull request #314 from OpenBioSim/backport_313

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  4a2a7a3

Commits on Jul 29, 2024

• Backport fix from PR #319. [ci skip]

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  15f19a6

• Typo. [ci skip]

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  66bc16c

• Merge pull request #321 from OpenBioSim/backport_319

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  3d50ce0

Commits on Jul 30, 2024

• Backport fix from PR #323. [ci skip]

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  committed
  9831a3f

• Merge pull request #324 from OpenBioSim/backport_323

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  1d2de1f

Commits on Aug 16, 2024

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

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• use the new sire

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  55a3a09

• Remove test that requires next Sire version.

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  39a880a

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

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  567351d

Commits on Aug 21, 2024

• Merge pull request #53 from Exscientia/feat_sync

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  authored
  e64f42d

• Fixing a box check in GMX (#54)

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  f28b9b5

Commits on Aug 27, 2024

• Exclude lipids from heavy atom restraint for Gromacs Process (#55)

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  d370168

Commits on Sep 5, 2024

• Fix the bug where AMBER Process will not use report interval (#56)

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  44ffd59

Commits on Sep 12, 2024

• Fixing vacuum translations in GROMACS (#57)

  msuruzhon

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  dc96c2f

Commits on Oct 24, 2024

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

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  38018a7

• Guard test against missing OpenFF package.

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  58dba1c

• Remove redundant variable.

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  e33f499

• Test requires AMBER and OpenFF. [ci skip]

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  0365150