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MD end checkpoint & ensemble NPT fix #225

Merged
merged 2 commits into from
Jan 20, 2024
Merged

MD end checkpoint & ensemble NPT fix #225

merged 2 commits into from
Jan 20, 2024

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M-R-Schaefer
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  • added saving of a checkpoint at the end of a simulation. This ensure that any sim can be continued without throwing away a part of the trajectory
  • fixed a bug where the ensemble function did not accept a perturbation arg and hence was not able to be used with NPT

@M-R-Schaefer M-R-Schaefer requested a review from PythonFZ January 20, 2024 16:47
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PythonFZ approved these changes Jan 20, 2024
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The NPT bug might be a good candidate for a test, looks great otherwise. Thanks!

@M-R-Schaefer M-R-Schaefer merged commit 8cdc07d into dev Jan 20, 2024
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@M-R-Schaefer M-R-Schaefer deleted the md_end_ckpt branch January 20, 2024 16:52
@PythonFZ PythonFZ mentioned this pull request Jan 24, 2024
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@PythonFZ PythonFZ PythonFZ approved these changes

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@M-R-Schaefer @PythonFZ