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Reducing number of steps in openmm examples #1142

Merged
merged 6 commits into from
Nov 18, 2024
Merged

Reducing number of steps in openmm examples #1142

merged 6 commits into from
Nov 18, 2024

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VGPReys
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@VGPReys VGPReys commented Nov 13, 2024

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Checklist

  • Tests added for the new code
  • Documentation added for the code changes
  • Does not break licensing
  • Does not add any dependencies, if it does please add a thorough explanation

Summary of the Pull Request

Reducing sampling in openmm examples

Related Issue

Closes #1141

@VGPReys VGPReys self-assigned this Nov 13, 2024
@VGPReys VGPReys added examples end-to-end tests / workflow examples m|openmm Module to work with OpenMM labels Nov 13, 2024
@VGPReys VGPReys requested review from mgiulini and a team November 13, 2024 14:16
amjjbonvin
amjjbonvin previously approved these changes Nov 13, 2024
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And tested that it runs fine (i.e. no issues because of the short equilibration for example)

mgiulini
mgiulini previously approved these changes Nov 13, 2024
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@VGPReys VGPReys dismissed stale reviews from amjjbonvin and mgiulini via 34728a8 November 14, 2024 09:37
@VGPReys VGPReys requested a review from mgiulini November 14, 2024 09:37
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VGPReys commented Nov 14, 2024

Functional + also internal smoke tests passed, so should be fine !

@VGPReys VGPReys merged commit 7c001f6 into main Nov 18, 2024
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@VGPReys VGPReys deleted the openmm-examples branch November 18, 2024 10:46
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@mgiulini mgiulini mgiulini approved these changes

@amjjbonvin amjjbonvin amjjbonvin left review comments

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examples end-to-end tests / workflow examples m|openmm Module to work with OpenMM
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Successfully merging this pull request may close these issues.

Reducing sampling in openmm test configuration files
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@VGPReys @amjjbonvin @mgiulini